People

Professor Christopher Reynolds

Professor
School of Life Sciences
Professor Christopher Reynolds
  • Email

  • Telephone

    +44 (0) 1206 872540

  • Location

    3SW.5.21, Colchester Campus

Profile

Biography

Professional activities Royal Society Industry Fellow (2017-2020 MRC Research Leader Fellow (2011-2014) Fellow of the Royal Society of Chemistry (RSC), RSC Departmental Representative RSC Theoretical Chemistry Group (Committee member (2012-2014) Biochemical Society, member British Association for Cancer Research (BACR), member Member of the American Chemical Society Funding Recent/Current Research has been funded by the Royal Society, Leverhulme Trust, BBSRC, GSK, the MRC (Research Leader Fellowship), The British Heart Foundation and Pancreatic Cancer UK. My full publication list is available at https://scholar.google.co.uk/citations?hl=en&user=8D92Hj0AAAAJ (selected publications only are shown below)

Qualifications

  • 1st class BSc (Honours) Chemistry University of St Andrews, (1979)

  • PhD in Computational Chemistry - under Dr. Colin Thomson University of St Andrews, (1985)

Appointments

University of Essex

  • Professor, Department of Biological Sciences, University of Essex (10/2000 - present)

  • Reader, Department of Biological Sciences, University of Essex (10/1998 - 9/2000)

  • Lecturer, Department of Chemistry and Biological Chemistry, University of Essex (9/1991 - 9/1998)

Other academic

  • PDRA, Laboratory of Physical Chemistry and Oxford Centre for Molecular Sciences, University of Oxford (1/9/1985 - 1/9/1991)

  • Consulting Professor, Chemistry, Stanford University (1990 - 1990)

  • External examiner (u/g), Chemistry, Birkbeck, University of London (1/1/2006 - 1/1/2013)

  • External Examiner (u/g), (Natural Sciences), University of Bath (1/1/2006 - 1/1/2008)

Research and professional activities

Research interests

Computational Chemistry

We are interested in the development of methods in computational chemistry and their application to problems in chemistry and biology, particularly those related to G protein-coupled receptors (GPCRs), and those related to drug design.

Key words: molecular modelling
Open to supervise

Overview: computational chemistry/molecular modelling and bioinformatics and their application to problems in chemistry and biology

We are interested in the development of methods in computational chemistry and their application to problems in chemistry and biology, particularly those related to G protein-coupled receptors (GPCRs), and those related to drug design.

Key words: computational chemistry
Open to supervise

Modelling polarization through induced charges

Open to supervise

Fragment-based drug design

Open to supervise

Modelling G-protein coupled receptor structure and activation (Class A and Class B)

Open to supervise

Developing software for molecular modelling

Open to supervise

Conferences and presentations

Computational approaches to GPCRs, Cambridge Healthcare Institute: GPCR-based drug design, San Diego, USA, 2013

San Diego, United States, 2013

Computational approaches to GPCR structure, Libpubmedia conference: Drug Design 2012, Oxford, 2012

Oxford, United Kingdom, 2012

Development of novel computational modelling approaches for predicting GPCR structure and drug design, Informa life sciences meeting on G Protein-Coupled Receptors in Drug Discovery, Berlin, Germany, 2012

Berlin, Germany, 2012

Protein dynamics and rigidity: application to GPCRs and other proteins, 1st Visegrad dympodium on Structutal and Systems Biology, Nové Hrady, University of South Bohemia, Czech Republic.

Teaching and supervision

Current teaching responsibilities

  • Protein Bioinformatics (BS281)

  • Rational Drug Design (BS317)

  • Research Project in Biomolecular Science (BS831)

Previous supervision

Joanna Marie Farr
Joanna Marie Farr
Thesis title: Towards an Accurate Alignment of G Protein Coupled Receptors From Different Classes
Degree subject: Biological Sciences
Degree type: Master of Science (by Dissertation)
Awarded date: 14/6/2017
Kevin John Smith
Kevin John Smith
Thesis title: Computational Approaches to Fragment Based Screening
Degree subject: Biological Sciences
Degree type: Doctor of Philosophy
Awarded date: 19/9/2016
David Adrian Woodlock
David Adrian Woodlock
Thesis title: Application of Molecular Mechanics Polarization to Fragment Based DrUG Design
Degree subject: Biological Sciences
Degree type: Doctor of Philosophy
Awarded date: 6/6/2016
Hani Saddiq Mohammedali
Hani Saddiq Mohammedali
Thesis title: Computational Studies of Protein Dynamics and DrUG Resistance
Degree subject: Biological Sciences
Degree type: Doctor of Philosophy
Awarded date: 13/6/2014
Bruck Taddese
Bruck Taddese
Thesis title: Computational Modeling of G Protein-Coupled Receptors
Degree subject: Biological Sciences
Degree type: Doctor of Philosophy
Awarded date: 1/3/2013

Publications

Journal articles (120)

dal Maso, E., Glukhova, A., Zhu, Y., Garcia-Nafria, J., Tate, CG., Atanasio, S., Reynolds, CA., Ramírez-Aportela, E., Carazo, J-M., Hick, CA., Furness, SGB., Hay, DL., Liang, Y-L., Miller, LJ., Christopoulos, A., Wang, M-W., Wootten, D. and Sexton, PM., (2019). The Molecular Control of Calcitonin Receptor Signaling. ACS Pharmacology & Translational Science. 2 (1), 31-51

Dal Maso, E., Zhu, Y., Pham, V., Reynolds, CA., Deganutti, G., Hick, CA., Yang, D., Christopoulos, A., Hay, DL., Wang, M-W., Sexton, PM., Furness, SGB. and Wootten, D., (2018). Extracellular loops 2 and 3 of the calcitonin receptor selectively modify agonist binding and efficacy.. Biochemical Pharmacology. 150, 214-244

Bower, RL., Yule, L., Rees, TA., Deganutti, G., Hendrikse, ER., Harris, PWR., Kowalczyk, R., Ridgway, Z., Wong, AG., Swierkula, K., Raleigh, DP., Pioszak, AA., Brimble, MA., Reynolds, CA., Walker, CS. and Hay, DL., (2018). Molecular signature for receptor engagement in the metabolic peptide hormone amylin. ACS Pharmacology & Translational Science. 1 (1), 32-49

Simms, J., Uddin, R., Sakmar, TP., Gingell, JJ., Garelja, ML., Hay, DL., Brimble, MA., Harris, PWR., Reynolds, CA. and Poyner, DR., (2018). Photoaffinity cross-linking and unnatural amino acid mutagenesis reveal insights into calcitonin gene-related peptide binding to the calcitonin receptor-like receptor/receptor activity-modifying protein 1 (CLR/RAMP1) complex. Biochemistry. 57 (32), 4915-4922

Liang, Y-L., Khoshouei, M., Deganutti, G., Glukhova, A., Koole, C., Peat, TS., Radjainia, M., Plitzko, JM., Baumeister, W., Miller, LJ., Hay, DL., Christopoulos, A., Reynolds, CA., Wootten, D. and Sexton, PM., (2018). Cryo-EM structure of the active, Gs-protein complexed, human CGRP receptor. Nature. 561 (7724), 492-497

Weaver, RE., Mobarec, JC., Wigglesworth, MJ., Reynolds, CA. and Donnelly, D., (2017). High affinity binding of the peptide agonist TIP-39 to the parathyroid hormone 2 (PTH 2 ) receptor requires the hydroxyl group of Tyr-318 on transmembrane helix 5. Biochemical Pharmacology. 127, 71-81

Koole, C., Reynolds, CA., Mobarec, JC., Hick, C., Sexton, PM. and Sakmar, TP., (2017). Genetically encoded photocross-linkers determine the biological binding site of exendin-4 peptide in the N-terminal domain of the intact human glucagon-like peptide-1 receptor (GLP-1R). Journal of Biological Chemistry. 292 (17), 7131-7144

Woolley, MJ., Simms, J., Mobarec, JC., Reynolds, CA., Poyner, DR. and Conner, AC., (2017). Understanding the molecular functions of the second extracellular loop (ECL2) of the calcitonin gene-related peptide (CGRP) receptor using a comprehensive mutagenesis approach. Molecular and Cellular Endocrinology. 454 (C), 39-49

Woolley, MJ., Reynolds, CA., Simms, J., Walker, CS., Mobarec, JC., Garelja, ML., Conner, AC., Poyner, DR. and Hay, DL., (2017). Receptor activity-modifying protein dependent and independent activation mechanisms in the coupling of calcitonin gene-related peptide and adrenomedullin receptors to Gs. Biochemical Pharmacology. 142, 96-110

Weston, C., Winfield, I., Harris, M., Hodgson, R., Shah, A., Dowell, SJ., Mobarec, JC., Woodlock, DA., Reynolds, CA., Poyner, DR., Watkins, HA. and Ladds, G., (2016). Receptor Activity-modifying Protein-directed G Protein Signaling Specificity for the Calcitonin Gene-related Peptide Family of Receptors. Journal of Biological Chemistry. 291 (42), 21925-21944

Wootten, D., Reynolds, CA., Smith, KJ., Mobarec, JC., Furness, SGB., Miller, LJ., Christopoulos, A. and Sexton, PM., (2016). Key interactions by conserved polar amino acids located at the transmembrane helical boundaries in Class B GPCRs modulate activation, effector specificity and biased signalling in the glucagon-like peptide-1 receptor. Biochemical Pharmacology. 118, 68-87

Wootten, D., Reynolds, CA., Koole, C., Smith, KJ., Mobarec, JC., Simms, J., Quon, T., Coudrat, T., Furness, SGB., Miller, LJ., Christopoulos, A. and Sexton, PM., (2016). A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor Is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures. Molecular Pharmacology. 89 (3), 335-347

Watkins, HA., Chakravarthy, M., Abhayawardana, RS., Gingell, JJ., Garelja, M., Pardamwar, M., McElhinney, JMWR., Lathbridge, A., Constantine, A., Harris, PWR., Yuen, T-Y., Brimble, MA., Barwell, J., Poyner, DR., Woolley, MJ., Conner, AC., Pioszak, AA., Reynolds, CA. and Hay, DL., (2016). Receptor Activity-modifying Proteins 2 and 3 Generate Adrenomedullin Receptor Subtypes with Distinct Molecular Properties. Journal of Biological Chemistry. 291 (22), 11657-11675

Hay, DL., Walker, CS., Gingell, JJ., Ladds, G., Reynolds, CA. and Poyner, DR., (2016). Receptor activity-modifying proteins; multifunctional G protein-coupled receptor accessory proteins. Biochemical Society Transactions. 44 (2), 568-573

Wootten, D., Reynolds, CA., Smith, KJ., Mobarec, JC., Koole, C., Savage, EE., Pabreja, K., Simms, J., Sridhar, R., Furness, SGB., Liu, M., Thompson, PE., Miller, LJ., Christopoulos, A. and Sexton, PM., (2016). The Extracellular Surface of the GLP-1 Receptor Is a Molecular Trigger for Biased Agonism. Cell. 165 (7), 1632-1643

Weston, C., Lu, J., Li, N., Barkan, K., Richards, GO., Roberts, DJ., Skerry, TM., Poyner, D., Pardamwar, M., Reynolds, CA., Dowell, SJ., Willars, GB. and Ladds, G., (2015). Modulation of Glucagon Receptor Pharmacology by Receptor Activity-modifying Protein-2 (RAMP2). Journal of Biological Chemistry. 290 (38), 23009-23022

Chintapalli, SV., Illingworth, CJR., Upton, GJG., Sacquin-Mora, S., Reeves, PJ., Mohammedali, HS. and Reynolds, CA., (2014). Assessing the effect of dynamics on the closed-loop protein-folding hypothesis. Journal of The Royal Society Interface. 11 (91), 20130935-20130935

Taddese, B., Upton, GJG., Bailey, GR., Jordan, SRD., Abdulla, NY., Reeves, PJ. and Reynolds, CA., (2014). Do Plants Contain G Protein-Coupled Receptors?. PLANT PHYSIOLOGY. 164 (1), 287-307

Lock, A., Forfar, R., Weston, C., Bowsher, L., Upton, GJG., Reynolds, CA., Ladds, G. and Dixon, AM., (2014). One motif to bind them: A small-XXX-small motif affects transmembrane domain 1 oligomerization, function, localization, and cross-talk between two yeast GPCRs. Biochimica et Biophysica Acta (BBA) - Biomembranes. 1838 (12), 3036-3051

Roy, A., Taddese, B., Vohra, S., Thimmaraju, PK., Illingworth, CJR., Simpson, LM., Mukherjee, K., Reynolds, CA. and Chintapalli, SV., (2014). Identifying subset errors in multiple sequence alignments. Journal of Biomolecular Structure and Dynamics. 32 (3), 364-371

Opefi, CA., South, K., Reynolds, CA., Smith, SO. and Reeves, PJ., (2013). Retinitis Pigmentosa Mutants Provide Insight into the Role of the N-terminal Cap in Rhodopsin Folding, Structure, and Function. Journal of Biological Chemistry. 288 (47), 33912-33926

Vohra, S., Taddese, B., Conner, AC., Poyner, DR., Hay, DL., Barwell, J., Reeves, PJ., Upton, GJG. and Reynolds, CA., (2013). Similarity between class A and class B G-protein-coupled receptors exemplified through calcitonin gene-related peptide receptor modelling and mutagenesis studies. Journal of The Royal Society Interface. 10 (79), 20120846-20120846

Taddese, B., Simpson, LM., Wall, ID., Blaney, FE. and Reynolds, CA., (2013). Modeling Active GPCR Conformations. G PROTEIN COUPLED RECEPTORS: MODELING, ACTIVATION, INTERACTIONS AND VIRTUAL SCREENING. 522, 21-35

Illingworth, CJR., Chintapalli, SV., Serapian, SA., Miller, AD., Veverka, V., Carr, MD. and Reynolds, CA., (2013). The statistical significance of selected sense-antisense peptide interactions [J. Comp. Chem. 33, 1440-1447]. Journal of Computational Chemistry. 34 (3), 256-256

Woolley, MJ., Watkins, HA., Taddese, B., Karakullukcu, ZG., Barwell, J., Smith, KJ., Hay, DL., Poyner, DR., Reynolds, CA. and Conner, AC., (2013). The role of ECL2 in CGRP receptor activation: a combined modelling and experimental approach. Journal of The Royal Society Interface. 10 (88), 20130589-20130589

Barwell, J., Wheatley, M., Conner, AC., Taddese, B., Vohra, S., Reynolds, CA. and Poyner, DR., (2013). The activation of the CGRP receptor. Biochemical Society Transactions. 41 (1), 180-184

Illingworth, CJR., Chintipalli, SV., Serapian, SA., Miller, AD., Veverka, V., Carr, MD. and Reynolds, CA., (2012). The statistical significance of selected sense-antisense peptide interactions. Journal of Computational Chemistry. 33 (16), 1440-1447

Taddese, B., Simpson, LM., Wall, ID., Blaney, FE., Kidley, NJ., Clark, HSX., Smith, RE., Upton, GJG., Gouldson, PR., Psaroudakis, G., Bywater, RP. and Reynolds, CA., (2012). G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment. Biochemical Society Transactions. 40 (2), 394-399

Simpson, LM., Wall, ID., Blaney, FE. and Reynolds, CA., (2011). Modeling GPCR active state conformations: The β2 -adrenergic receptor. Proteins: Structure, Function, and Bioinformatics. 79 (5), 1441-1457

Chintapalli, SV., Yew, BK., Illingworth, CJR., Upton, GJG., Reeves, PJ., Parkes, KEB., Snell, CR. and Reynolds, CA., (2010). Closed loop folding units from structural alignments: Experimental foldons revisited. Journal of Computational Chemistry. 31 (15), 2689-2701

Simpson, LM., Taddese, B., Wall, ID. and Reynolds, CA., (2010). Bioinformatics and molecular modelling approaches to GPCR oligomerization. Current Opinion in Pharmacology. 10 (1), 30-37

Illingworth, CJR., Scott, PD., Parkes, KEB., Snell, CR., Campbell, MP. and Reynolds, CA., (2010). Connectivity and binding-site recognition: Applications relevant to drug design. Journal of Computational Chemistry. 31 (15), 2677-2688

Illingworth, CJR., Parkes, KE., Snell, CR., Mullineaux, PM. and Reynolds, CA., (2008). Criteria for confirming sequence periodicity identified by Fourier transform analysis: Application to GCR2, a candidate plant GPCR?. Biophysical Chemistry. 133 (1-3), 28-35

Illingworth, CJR., Morris, GM., Parkes, KEB., Snell, CR. and Reynolds, CA., (2008). Assessing the Role of Polarization in Docking. The Journal of Physical Chemistry A. 112 (47), 12157-12163

Illingworth, CJR., Parkes, KEB., Snell, CR., Ferenczy, GG. and Reynolds, CA., (2008). Toward a Consistent Treatment of Polarization in Model QM/MM Calculations. The Journal of Physical Chemistry A. 112 (47), 12151-12156

Illingworth, CJR., Parkes, KEB., Snell, CR. and Reynolds, CA., (2008). Quantitative measurement of protease ligand conformation. Journal of Computer-Aided Molecular Design. 22 (2), 105-109

Illingworth, CJR., Parkes, KE., Snell, CR., Marti, S., Moliner, V. and Reynolds, CA., (2008). The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase. Molecular Physics. 106 (12), 1511-1515

Illigworth, CJR., Winn, PJ., Ferenczy, GG. and Reynolds, CA., (2008). PROGRESS IN MODELLING ELECTROSTATICS AND POLARIZATION THROUGH EFFECTIVE MULTIPOLES AND INDUCED CHARGES. STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA. 53 (2), 21-27

Vohra, S., Chintapalli, SV., Illingworth, CJR., Reeves, PJ., Mullineaux, PM., Clark, HSX., Dean, MK., Upton, GJG. and Reynolds, CA., (2007). Computational studies of Family A and Family B GPCRs. Biochemical Society Transactions. 35 (4), 749-754

Yew, BK., Chintapalli, SV., Upton, GGC. and Reynolds, CA., (2007). Conservation of closed loops. Journal of Molecular Graphics and Modelling. 26 (3), 652-655

Illingworth, CJR., Gooding, SR., Winn, PJ., Jones, GA., Ferenczy, GG. and Reynolds, CA., (2006). Classical Polarization in Hybrid QM/MM Methods. The Journal of Physical Chemistry A. 110 (20), 6487-6497

Thummer, RP., Campbell, MP., Dean, MK., Frusher, MJ., Scott, PD. and Reynolds, CA., (2005). Entropy and Oligomerization in GPCRs. Journal of Molecular Neuroscience. 26 (2-3), 113-122

Maurer, RI. and Reynolds, CA., (2004). A multilayered approach to approximating solute polarization. Journal of Computational Chemistry. 25 (5), 627-631

Gouldson, PR., Kidley, NJ., Bywater, RP., Psaroudakis, G., Brooks, HD., Diaz, C., Shire, D. and Reynolds, CA., (2004). Toward the active conformations of rhodopsin and the β2-adrenergic receptor. Proteins: Structure, Function, and Bioinformatics. 56 (1), 67-84

Castle, TC., Maurer, RI., Sowrey, FE., Went, MJ., Reynolds, CA., McInnes, EJL. and Blower, PJ., (2003). Hypoxia-Targeting Copper Bis(selenosemicarbazone) Complexes:  Comparison with Their Sulfur Analogues. Journal of the American Chemical Society. 125 (33), 10040-10049

Maurer, RI., Blower, PJ., Dilworth, JR., Reynolds, CA., Zheng, Y. and Mullen, GED., (2002). Studies on the Mechanism of Hypoxic Selectivity in Copper Bis(Thiosemicarbazone) Radiopharmaceuticals. Journal of Medicinal Chemistry. 45 (7), 1420-1431

Gouldson, PR., Dean, MK., Snell, CR., Bywater, RP., Gkoutos, G. and Reynolds, CA., (2001). Lipid-facing correlated mutations and dimerization in G-protein coupled receptors. Protein Engineering, Design and Selection. 14 (10), 759-767

Dean, MK., Higgs, C., Smith, RE., Bywater, RP., Snell, CR., Scott, PD., Upton, GJG., Howe, TJ. and Reynolds, CA., (2001). Dimerization of G-Protein-Coupled Receptors. Journal of Medicinal Chemistry. 44 (26), 4595-4614

Ferenczy, GG. and Reynolds, CA., (2001). Modeling Polarization through Induced Atomic Charges. The Journal of Physical Chemistry A. 105 (51), 11470-11479

Gouldson, P., (2000). Dimerization and Domain Swapping in G-Protein-Coupled Receptors A Computational Study. Neuropsychopharmacology. 23 (4), S60-S77

Wu, JH. and Reynolds, CA., (2000). Cyclophosphamides as hypoxia-activated diffusible cytotoxins: A theoretical study. Journal of Computer-Aided Molecular Design. 14 (4), 307-316

Gooding, SR., Winn, PJ., Maurer, RI., Ferenczy, GRG., Miller, JR., Harris, JE., Griffiths, DV. and Reynolds, CA., (2000). Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. Journal of Computational Chemistry. 21 (6), 478-482

Nilsson, AM., Wijaywardene, M., Gkoutos, G., Wilson, KM., Fern�ndez, N. and Reynolds, CA., (1999). Correlated mutations in the HLA class II molecule. International Journal of Quantum Chemistry. 73 (2), 85-96

Kamiya, Y. and Reynolds, CA., (1999). Brownian dynamics simulations of the β 2 -adrenergic receptor extracellular loops: evidence for helix movement in ligand binding?. Journal of Molecular Structure: THEOCHEM. 469 (1-3), 229-232

Gkoutos, GV., Higgs, C., Bywater, RP., Gouldson, PR. and Reynolds, CA., (1999). Evidence for dimerization in the ?2-adrenergic receptor from the evolutionary trace method. International Journal of Quantum Chemistry. 74 (3), 371-379

Winn, PJ., Ferenczy, GRG. and Reynolds, CA., (1999). Towards improved force fields: III. Polarization through modified atomic charges. Journal of Computational Chemistry. 20 (7), 704-712

Wu, JH., Winn, PJ., Ferenczy, GRG. and Reynolds, CA., (1999). Solute polarization and the design of cobalt complexes as redox-active therapeutic agents. International Journal of Quantum Chemistry. 73 (2), 229-236

Gouldson, PR., Snell, CR., Bywater, RP., Higgs, C. and Reynolds, CA., (1998). Domain swapping in G-protein coupled receptor dimers. Protein Engineering Design and Selection. 11 (12), 1181-1193

Wright, JD. and Reynolds, CA., (1998). Exploiting the parallelisation inherent in the windowing approach to Monte Carlo energy perturbation calculations. Journal of Molecular Structure: THEOCHEM. 427 (1-3), 131-135

Gouldson, PR., Snell, CR. and Reynolds, CA., (1997). A New Approach to Docking in the β2-Adrenergic Receptor That Exploits the Domain Structure of G-Protein-Coupled Receptors. Journal of Medicinal Chemistry. 40 (24), 3871-3886

Gouldson, PR. and Reynolds, CA., (1997). Simulations on dimeric peptides: evidence for domain swapping in G-protein-coupled receptors?. Biochemical Society Transactions. 25 (3), 1066-1071

Gouldson, PR., Bywater, RP. and Reynolds, CA., (1997). Correlated mutations and subtype specificity in the adrenergic receptor. Biochemical Society Transactions. 25 (3), 434S-434S

Gouldson, PR., Bywater, RP. and Reynolds, CA., (1997). Correlated mutations amongst the external residues of G-protein coupled receptors. Biochemical Society Transactions. 25 (3), 529S-529S

Doughty, SW., Fitzsimmons, BW. and Reynolds, CA., (1997). Theoretical studies of the intramolecular mechanism for the alkoxyphosphazene to alkoxyphosphazane transformation. Journal of the Chemical Society, Dalton Transactions (3), 367-370

Mura, ME., Knowles, PJ. and Reynolds, CA., (1997). Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems. The Journal of Chemical Physics. 106 (23), 9659-9667

Ferenczy, GG., Winn, PJ. and Reynolds, CA., (1997). Toward Improved Force Fields. 2. Effective Distributed Multipoles. The Journal of Physical Chemistry A. 101 (30), 5446-5455

Winn, PJ., Ferenczy, GG. and Reynolds, CA., (1997). Toward Improved Force Fields. 1. Multipole-Derived Atomic Charges. The Journal of Physical Chemistry A. 101 (30), 5437-5445

Henriques, EF., Ramos, MJ. and Reynolds, CA., (1997). Inclusion of conserved buried water molecules in the model structure of rat submaxillary kallikrein. Journal of Computer-Aided Molecular Design. 11 (6), 547-556

Gouldson, PR., Snell, CR., Bywater, RP. and Reynolds, CA., (1997). Domain swapping in the activation of g-protein coupled receptors. Biochemical Society Transactions. 25 (3)

Doughty, SW. and Reynolds, CA., (1996). Simulations on the activation of the bradykinin B2receptor. Biochemical Society Transactions. 24 (1), 259-263

Wu, JH. and Reynolds, CA., (1996). A role for density functional calculations in the rational design of bioreductive cobalt complexes?. Anti-Cancer Drug Design. 11 (5), 415-420

Wright, JD. and Reynolds, CA., (1996). Energetics of reactions involving radical species in solution: Calculation of relative electrode potentials for nitroimidazoles using density functional and continuum methods. International Journal of Quantum Chemistry. 59 (2), 135-145

Wu, JH. and Reynolds, CA., (1996). Energetics of Reactions Involving Transition Metal Complexes:  Calculation of Relative Electrode Potentials for Cobalt Complexes at Various Ionic Strengths Using Density Functional and Poisson−Boltzmann Methods. Journal of the American Chemical Society. 118 (43), 10545-10550

Mura, ME., Knowles, PJ. and Reynolds, CA., (1996). Potential energy surfaces from Kohn-Sham potentials. Chemical Physics Letters. 262 (5), 533-538

Gouldson, PR., Winn, PJ. and Reynolds, CA., (1995). A Molecular Dynamics Approach to Receptor Mapping: Application to the 5HT3 and .beta.2-Adrenergic Receptors. Journal of Medicinal Chemistry. 38 (20), 4080-4086

Reynolds, CA., (1995). Density functional calculation of quinone electrode potentials. International Journal of Quantum Chemistry. 56 (6), 677-687

Wolfe, JJ., Wright, JD., Reynolds, CA. and Saunders, ACG., (1994). Electrode potentials for bioreductive agents from neural networks. Anti-Cancer Drug Design. 9 (2), 85-102

Silver, J., Ahmet, MT., Bowden, K., Miller, JR., Rahmat, S., Reynolds, CA., Bashall, A., McPartlin, M. and Trotter, J., (1994). Electrochromic behaviour and X-ray structure analysis of a Pechmann dye, (E)-5,5′-diphenyl-3,3′-bifuranylidene-2,2′-dione. J. Mater. Chem.. 4 (8), 1201-1204

Reynolds, CA., (1993). Chapter 3. Theoretical organic chemistry. Annual Reports Section "B" (Organic Chemistry). 90, 51-51

Reynolds, CA., King, PM. and Richards, WG., (1992). Free energy calculations in molecular biophysics. Molecular Physics. 76 (2), 251-275

Essex, JW., Reynolds, CA. and Richards, WG., (1992). Theoretical determination of partition coefficients. Journal of the American Chemical Society. 114 (10), 3634-3639

Reynolds, CA., Ferenczy, GG. and Richards, WG., (1992). Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges. Journal of Molecular Structure: THEOCHEM. 256 (C), 249-269

Reynolds, CA., Burt, C. and Graham Richards, W., (1992). A Linear Molecular Similarity Index. Quantitative Structure-Activity Relationships. 11 (1), 34-35

Reynolds, CA., Essex, JW. and Richards, WG., (1992). Atomic charges for variable molecular conformations. Journal of the American Chemical Society. 114 (23), 9075-9079

Reynolds, CA., Essex, JW. and Graham Richards, W., (1992). Errors in free-energy perturbation calculations due to neglecting the conformational variation of atomic charges. Chemical Physics Letters. 199 (3-4), 257-260

Lister, SG., Reynolds, CA. and Richards, WG., (1992). Theoretical calculation of electrode potentials: Electron-withdrawing compounds. International Journal of Quantum Chemistry. 41 (2), 293-310

Haworth, IS., Burt, C., Gago, F., Reynolds, CA. and Richards, WG., (1991). A prototype bioreductive DNA groove binding ligand. Anti-Cancer Drug Design. 6 (1), 59-70

Ferenczy, GG., Reynolds, CA. and Richards, WG., (1990). Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values. Journal of Computational Chemistry. 11 (2), 159-169

King, PM., Reynolds, CA. and Richards, WG., (1990). The theoretical calculation of basicities: an homologous amine series. Journal of Molecular Structure: THEOCHEM. 208 (3-4), 205-221

HILLIER, IH., PALMER, MH., PRICE, SL. and REYNOLDS, CA., (1990). MODELING OF ELECTRONIC-STRUCTURE. CHEMISTRY IN BRITAIN. 26 (11), 1075-1077

Reynolds, CA., (1990). Theoretical electrode potentials and conformational energies of benzoquinones and naphthoquinones in aqueous solution. Journal of the American Chemical Society. 112 (21), 7545-7551

King, PM., Reynolds, CA., Essex, JW., Worth, GA. and Richards, WG., (1990). Free Energy Calculations of Pharmaceutically Important Properties. Molecular Simulation. 5 (5), 265-275

Richards, WG., King, PM. and Reynolds, CA., (1989). Solvation effects. "Protein Engineering, Design and Selection". 2 (5), 319-327

Reynolds, CA., Wade, RC. and Goodford, PJ., (1989). Identifying targets for bioreductive agents: Using GRID to predict selective binding regions of proteins. Journal of Molecular Graphics. 7 (2), 103-108

Compton, RG., King, PM., Reynolds, CA., Richards, WG. and Waller, AM., (1989). The oxidation potential of 1,4-diaminobenzene. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry. 258 (1), 79-88

Menziani, MC., Reynolds, CA. and Richards, WG., (1989). Rational drug design: binding free energy differences of carbonic anhydrase inhibitors. Journal of the Chemical Society, Chemical Communications (13), 853-853

Gago, F., Reynolds, CA. and Richards, WG., (1989). The binding of nonintercalative drugs to alternating DNA sequences. Molecular Pharmacology. 35 (2), 232-241

Essex, JW., Reynolds, CA. and Richards, WG., (1989). Relative partition coefficients from partition functions: a theoretical approach to drug transport. Journal of the Chemical Society, Chemical Communications (16), 1152-1152

Reynolds, CA., Wade, RC. and Goodford, PJ., (1989). Identifying targets for bioreductive agents: using GRID to predict selective binding regions of proteins. Journal of Molecular Graphics. 7 (2), 100-

Reynolds, CA., King, PM. and Richards, WG., (1988). Computed redox potentials and the design of bioreductive agents. Nature. 334 (6177), 80-82

Reynolds, CA., King, PM. and Richards, WG., (1988). Accurate redox potentials from theoretical calculations: methyl-substituted benzoquinones. Journal of the Chemical Society, Chemical Communications (21), 1434-1434

Reynolds, CA., Richards, WG. and Goodford, PJ., (1988). Prediction of selective bioreductive anti-tumour, anti-folate activity using a modified ab initio method for calculating enzyme–inhibitor interaction energies. J. Chem. Soc., Perkin Trans. 2 (4), 551-556

Bonaccorsi, R., Tomasi, J., Reynolds, CA. and Thomson, C., (1988). Ab initio calculations relevant to the mechanism of chemical carcinogenesis byN-nitrosamines. VIII. Effects of hydration on various reactions involved in the formation and metabolism ofN-nitrosamines. Journal of Computational Chemistry. 9 (7), 779-783

Reynolds, CA. and Thomson, C., (1987). Hydrated carbonium ions as possible nitrosamine metabolites: Anab initio study. International Journal of Quantum Chemistry. 32 (1), 123-131

Reynolds, CA. and Thomson, C., (1987). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 7. The nitrosation of amines by nitrosyl chloride. Journal of the Chemical Society, Perkin Transactions 2 (9), 1337-1337

Reynolds, CA. and Thomson, C., (1987). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Journal of Molecular Structure: THEOCHEM. 149 (3-4), 345-351

Reynolds, CA. and Thomson, C., (1987). Standard transition-structure geometries. Journal of the Chemical Society, Faraday Transactions 2. 83 (6), 961-961

Reynolds, CA. and Thomsonr, C., (1987). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part 3.—Transition structures in nitrosamine formation and metabolism. J. Chem. Soc., Faraday Trans. 2. 83 (3), 485-502

Burridge, JM., Quarendon, P., Reynolds, CA. and Goodford, PJ., (1987). Electrostatic potential and binding of drugs to the minor groove of DNA. Journal of Molecular Graphics. 5 (3), 165-166

Reynolds, CA., Richards, WG. and Goodford, PJ., (1987). Introducing selectivity into dihydrofolate reductase inhibitors. Anti-Cancer Drug Design. 1 (4), 291-295

Burridge, JM., Quarendon, P., Reynolds, CA. and Goodford, PJ., (1987). Electrostatic potential and binding of drugs to the minor groove of DNA. Journal of Molecular Graphics. 5 (3), 148-148

Reynolds, CA. and Thomson, C., (1987). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part VI. The dissociation of methyldiazohydroxide. Journal of Molecular Structure: THEOCHEM. 149 (3-4), 345-351

Thomson, C. and Reynolds, CA., (1986). A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine. International Journal of Quantum Chemistry. 30 (6), 751-762

Reynolds, CA. and Thomson, C., (1986). Ab-initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Journal of Molecular Structure: THEOCHEM. 138 (1-2), 131-139

Reynolds, CA. and Thomson, C., (1986). Ab-initio molecular orbital studies on a new mechanism for the interconversion of monomethylnitrosamine and methyldiazohydroxide. Theoretica Chimica Acta. 70 (6), 421-427

Reynolds, CA. and Thomson, C., (1986). Ab initio calculations relevant to the mechanism of chemical carcinogenesis by nitrosamines. Part 5. The role of diazomethane. Journal of the Chemical Society, Perkin Transactions 2 (12), 1927-1927

Reynolds, CA. and Thomson, C., (1986). Ab-initio calculations relevant to the mechanism of chemical carcinogenesis by N-nitrosamines. Part IV. Decomposition of the α-hydroxynitrosamine. Journal of Molecular Structure: THEOCHEM. 138 (1-2), 131-139

Reynolds, CA. and Thomson, C., (1985). Ab Initio calculations relevant to the mechanism of chemical carcinogenesis II: The nitrous acidium ion-a powerful nitrosating agent. International Journal of Quantum Chemistry. 28 (S12), 263-279

Reynolds, CA. and Thomson, C., (1985). Theoretical investigation of possible intermediates in chemical carcinogenesis by N-nitrosamines.. Progress in clinical and biological research. 172 A, 239-248

Reynolds, C. and Thomson, C., (1984). Ab initio calculations relevant to the mechanism of chemical carcinogenesis byN-nitrosamines. I. The nitrosation of amines. International Journal of Quantum Chemistry. 26 (S11), 167-181

Books (1)

Higgs, C. and Reynolds, CA., (2001). Modelling G-protein coupled receptors. Elsevier. 9780444502926

Conferences (14)

McElhinney, JMWR., Sayago, JMM., Taylor, OW., Reynolds, CA. and Fernandez, N., (2012). Serum albumin modulates pro-inflammatory responses induced by bacterial lipopolysaccharides in macrophage-like MM6 cells

Vickers, AJ., Ma, Y., Dudley, R., Reeves, PJ., Reynolds, CA. and Gadde, S., (2008). THz differential spectroscopy of Rhodopsin

Reynolds, CA., (2008). COMP 360-The class a - class b gpcr alignment

Reynolds, CA., (2008). COMP 381-Enzyme polarization in qm/mm, application to docking and the origin of transition state stabilization in chorismate mutase

Reynolds, CA., (2008). COMP 162-Challenging the concept of protein folding units with in vitro folding data

Vickers, AJ., Dudley, R., Reeves, PJ., Reynolds, CA., Gadde, S., Nithyanand, TN. and Ma, Y., (2007). THz time-domain (THz-TDs) spectroscopy of bovine rhodopsin from rod outer segments

Vohra, S., Chintapalli, SV., Illingworth, CJR., Reeves, PJ., Mullineaux, PM., Clark, HSX., Dean, MK., Upton, GJG. and Reynolds, CA., (2007). Computational studies of Family A and Family B GPCRs

Thummer, RP., Campbell, MP., Dean, MK., Frusher, MJ., Scott, PD. and Reynolds, CA., (2005). Entropy and oligomerization in GPCRs

Dean, MK., Higgs, C., Smith, RE., Scott, PD., Bywater, RP., Howe, TJ. and Reynolds, CA., (2002). Entropy in the alignment and dimerization of class C G-protein coupled receptors

Blower, PJ., Dilworth, JR., Maurer, RI., Mullen, GD., Reynolds, CA. and Zheng, Y., (2001). Towards new transition metal-based hypoxic selective agents for therapy and imaging

Mullen, GE., Zheng, Y., Reynolds, CA., Blower, PJ. and Dilworth, JR., (2000). Computational and chemical insight into hypoxia selectivity of Cu(II)ATSM.

Ferenczy, GG., Winn, PJ., Reynolds, CA. and Richter, G., (1997). Effective distributed multipoles for the quantitative description of electrostatics and polarisation in intermolecular interactions.

Lal, M., Klein, ML., Zerbi, G., Van Beest, BWH., Chachaty, C., Clarke, JHR., Nordio, PL., Tiddy, GJT., Kremer, K., Ryckaert, JP., Brereton, MG., Michopoulos, Y., Samulski, ET., Yarwood, J., Price, SL., Boublik, T., Windle, AH., Burrows, HD., Sellers, S., Luckhurst, GR., Zannoni, C., Emsley, JW., Pastor, RW., Osguthorpe, DJ., Moro, GJ., Brown, D., Stone, AJ., Reynolds, CA., Teixeira-Dias, JJC., Yu, K., Hamley, IW. and Photinos, DJ., (1992). General discussion

Reynolds, CA., (1989). Accurate redox potentials from theoretical calculations

Grants and funding

2017

Using novel computational modelling approaches to address biased agonism at the Adenosine A1 Receptor

Leverhulme Trust

Addressing GPCR conformational flxibility through markov state modelling

The Royal Society

Using novel computational modelling approaches to address biased agonism at the Adenosine A1 receptor

Leverhulme Trust

2014

Addressing the architecture, dynamics and activation of the CGRP receptor

Biotechnology & Biology Science Res.Council

2011

Development & Application of QM/MM Calculations for Fragment

Medical Research Council

2010

BBSRC (IIP): Polarized Qm/MM Approach

Biotechnology & Biology Science Res.Council

2009

Gene Design, protein folding & drug resistance.

The Royal Society

2008

Incorporating MM Polarization in hybrid QM/MM Calculations

Biotechnology & Biology Science Res.Council

Contact

reync@essex.ac.uk
+44 (0) 1206 872540

Location:

3SW.5.21, Colchester Campus

More about me
My linked Company (Royal Society Industry Fellowship): http://www.heptares.com/

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