Philip Biggin

• The Startle Disease Mutation E103K Impairs Activation of Human Homomeric α1 Glycine Receptors by Disrupting an Intersubunit Salt Bridge across the Agonist Binding Site.

  Safar F. et al, (2017), J Biol Chem, 292, 5031 - 5042

• Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.

  Aldeghi M. et al, (2017), J Am Chem Soc, 139, 946 - 957

• Role of the Cys Loop and Transmembrane Domain in the Allosteric Modulation of α4β2 Nicotinic Acetylcholine Receptors.

  Alcaino C. et al, (2017), J Biol Chem, 292, 551 - 562

• Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin.

  Sridhar A. et al, (2017), PLoS One, 12

• Chapter 8: Computational Studies of Receptors

  Musgaard M. and Biggin PC., (2017), RSC Theoretical and Computational Chemistry Series, 2017-January, 237 - 258

• Guiding lead optimization with GPCR structure modeling and molecular dynamics.

  Heifetz A. et al, (2016), Curr Opin Pharmacol, 30, 14 - 21

• Steered Molecular Dynamics Simulations Predict Conformational Stability of Glutamate Receptors.

  Musgaard M. and Biggin PC., (2016), J Chem Inf Model, 56, 1787 - 1797

• The solvation structure of alprazolam.

  Sridhar A. et al, (2016), Phys Chem Chem Phys, 18, 22416 - 22425

• Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT2C over 5-HT2B.

  Heifetz A. et al, (2016), ACS Chem Biol, 11, 1372 - 1382

• Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions.

  Heifetz A. et al, (2016), Biochem Soc Trans, 44, 574 - 581

• Kainate receptor pore-forming and auxiliary subunits regulate channel block by a novel mechanism.

  Brown PM. et al, (2016), J Physiol, 594, 1821 - 1840

• Role of an Absolutely Conserved Tryptophan Pair in the Extracellular Domain of Cys-Loop Receptors.

  Braun N. et al, (2016), ACS Chem Neurosci, 7, 339 - 348

• Distinct Structural Pathways Coordinate the Activation of AMPA Receptor-Auxiliary Subunit Complexes.

  Dawe GB. et al, (2016), Neuron, 89, 1264 - 1276

• The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

  Heifetz A. et al, (2016), J Chem Inf Model, 56, 159 - 172

• On the atomic structure of cocaine in solution.

  Johnston AJ. et al, (2016), Phys Chem Chem Phys, 18, 991 - 999

• Accurate calculation of the absolute free energy of binding for drug molecules.

  Aldeghi M. et al, (2016), Chem Sci, 7, 207 - 218

• Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.

  Biggin PC. et al, (2016), Adv Exp Med Biol, 922, 161 - 181

• A Numbering System for MFS Transporter Proteins.

  Lee J. et al, (2016), Front Mol Biosci, 3

• Selective targeting of the BRG/PB1 bromodomains impairs embryonic and trophoblast stem cell maintenance.

  Fedorov O. et al, (2015), Sci Adv, 1

• Discovery of the First Selective, Nonpeptidic Orexin 2 Receptor Agonists.

  Heifetz A. et al, (2015), J Med Chem, 58, 7928 - 7930

• Homology modelling of human P-glycoprotein.

  Domicevica L. and Biggin PC., (2015), Biochem Soc Trans, 43, 952 - 958

• GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014

  Heifetz A. et al, (2015), Naunyn-Schmiedeberg's Archives of Pharmacology, 388, 883 - 903

• Position and orientational preferences of drug-like compounds in lipid membranes: a computational and NMR approach.

  Ma J. et al, (2015), Phys Chem Chem Phys, 17, 19766 - 19776

• GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014.

  Heifetz A. et al, (2015), Naunyn Schmiedebergs Arch Pharmacol, 388, 883 - 903

• The Kinetic Properties of the Human Glycine Receptor in Response to Different Agonists

  Hurdiss EJ. et al, (2015), BIOPHYSICAL JOURNAL, 108, 432A - 432A

• Exploring P-Glycoprotein Substrate Access

  Domicevica L. and Biggin PC., (2015), BIOPHYSICAL JOURNAL, 108, 146A - 146A

• Defining the Conformational States in an Mfs Transporter, FucP

  Lee J. and Biggin PC., (2015), BIOPHYSICAL JOURNAL, 108, 309A - 309A

• Conformational Dynamics in the GABA(A) Receptor

  Yu R. and Biggin PC., (2015), BIOPHYSICAL JOURNAL, 108, 192A - 192A

• Characterization of a "Hotspot'' in the AMPA Receptor Activation Pathway

  Dawe GB. et al, (2015), BIOPHYSICAL JOURNAL, 108, 287A - 287A

• Can Activation and Desensitization Properties of iGluRs Be Predicted and Understood by Studying the LBD Dimer Dynamics?

  Musgaard M. et al, (2015), BIOPHYSICAL JOURNAL, 108, 287A - 288A

• Absolute Binding Free Energy Calculations of Bromodomain Inhibitors

  Aldeghi M. et al, (2015), BIOPHYSICAL JOURNAL, 108, 357A - 357A

• Molecular dynamics simulations of membrane proteins.

  Biggin PC. and Bond PJ., (2015), Methods Mol Biol, 1215, 91 - 108

• Exploring the interaction of SV2A with racetams using homology modelling, molecular dynamics and site-directed mutagenesis.

  Lee J. et al, (2015), PLoS One, 10

• Agonist and antagonist binding in human glycine receptors.

  Yu R. et al, (2014), Biochemistry, 53, 6041 - 6051

• Non-equivalent ligand selectivity of agonist sites in (α4β2)2α4 nicotinic acetylcholine receptors: a key determinant of agonist efficacy.

  Mazzaferro S. et al, (2014), J Biol Chem, 289, 21795 - 21806

• Regulatory Ions Bound at the iGluR Ligand Binding Domain Dimer Interface - A Shared Property of GluK2 and AvGluR1?

  Musgaard M. et al, (2014), BIOPHYSICAL JOURNAL, 106, 29A - 29A

• Interaction of the Glycine Receptor Alpha 1 Binding Site with Partial Agonists

  Greiner T. et al, (2014), BIOPHYSICAL JOURNAL, 106, 547A - 547A

• Functional Consequences of Cysteine Mutations at the Kainate Receptor Dimer Interface

  Daniels BA. et al, (2014), BIOPHYSICAL JOURNAL, 106, 150A - 150A

• Combining Modelling and Site-Directed Mutagenesis to Explore Agonist Binding to Human Orexin Receptors

  Heifetz A. et al, (2014), BIOPHYSICAL JOURNAL, 106, 14A - 14A

• Towards understanding promiscuity in multidrug efflux pumps.

  Wong K. et al, (2014), Trends Biochem Sci, 39, 8 - 16

• Towards understanding promiscuity in multidrug efflux pumps

  Wong K. et al, (2014), Trends in Biochemical Sciences, 39, 8 - 16

• Toward an understanding of agonist binding to human Orexin-1 and Orexin-2 receptors with G-protein-coupled receptor modeling and site-directed mutagenesis.

  Heifetz A. et al, (2013), Biochemistry, 52, 8246 - 8260

• One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery.

  Ross GA. et al, (2013), J Chem Theory Comput, 9, 4266 - 4274

• The dynamics of camphor in the cytochrome P450 CYP101D2.

  Vohra S. et al, (2013), Protein Sci, 22, 1218 - 1229

• Substrate versus inhibitor dynamics of P-glycoprotein

  Ma J. and Biggin PC., (2013), Proteins: Structure, Function and Bioinformatics, 81, 1653 - 1668

• Substrate versus inhibitor dynamics of P-glycoprotein.

  Ma J. and Biggin PC., (2013), Proteins, 81, 1653 - 1668

• Defining the structural relationship between kainate-receptor deactivation and desensitization

  Dawe GB. et al, (2013), Nature Structural and Molecular Biology, 20, 1054 - 1061

• Defining the structural relationship between kainate-receptor deactivation and desensitization.

  Dawe GB. et al, (2013), Nat Struct Mol Biol, 20, 1054 - 1061

• Mass spectrometry reveals synergistic effects of nucleotides, lipids, and drugs binding to a multidrug resistance efflux pump.

  Marcoux J. et al, (2013), Proc Natl Acad Sci U S A, 110, 9704 - 9709

• Protein dynamics--a moving target: comment on "Comparing proteins by their internal dynamics: exploring structure-function relationships beyond static structural alignments" by C. Micheletti.

  Biggin PC., (2013), Phys Life Rev, 10, 27 - 28

• Protein dynamics - a moving target. Comment on "Comparing proteins by their internal dynamics: Exploring structure-function relationships beyond static structural alignments" by C. Micheletti.

  Biggin PC., (2013), Physics of Life Reviews, 10, 27 - 28

• Studies of the Conformational Dynamics of Ligand and Nucleotide Bound P-Glycoprotein

  Ma J. and Biggin PC., (2013), BIOPHYSICAL JOURNAL, 104, 110A - 110A

• Re-Evaluating a Proposed Mechanism for Ion Modulation in Kainate Receptors

  Dawe GB. et al, (2013), BIOPHYSICAL JOURNAL, 104, 274A - 274A

• Atomistic Simulations Explain Mutational Effects on Ion Modulation and Kainate Receptor Activity

  Musgaard M. et al, (2013), BIOPHYSICAL JOURNAL, 104, 274A - 275A

• Mutationmapper: a tool to aid the mapping of protein mutation data.

  Vohra S. and Biggin PC., (2013), PLoS One, 8

• An interview with Philip Biggin, Section Editor for Computational, in silico and modelling studies.

  Biggin PC., (2012), BMC Pharmacol Toxicol, 13

• Study of human Orexin-1 and -2 G-protein-coupled receptors with novel and published antagonists by modeling, molecular dynamics simulations, and site-directed mutagenesis.

  Heifetz A. et al, (2012), Biochemistry, 51, 3178 - 3197

• Ionontropic Glutamate Receptors: Insight into the Mechanism of Desensitization and Deactivation using Molecular Dynamics Simulations

  Amara N. et al, (2012), BIOPHYSICAL JOURNAL, 102, 114A - 114A

• An Ionic Switch in the Ligand-Binding Domain of Non-NMDA Receptors

  Vijayan R. and Biggin PC., (2012), BIOPHYSICAL JOURNAL, 102, 613A - 613A

• JGromacs: a Java package for analyzing protein simulations.

  Münz M. and Biggin PC., (2012), J Chem Inf Model, 52, 255 - 259

• The role of flexibility and conformational selection in the binding promiscuity of PDZ domains.

  Münz M. et al, (2012), PLoS Comput Biol, 8

• Rapid and accurate prediction and scoring of water molecules in protein binding sites.

  Ross GA. et al, (2012), PLoS One, 7

• Chloride ions in the pore of glycine and GABA channels shape the time course and voltage dependence of agonist currents.

  Moroni M. et al, (2011), J Neurosci, 31, 14095 - 14106

• Additional acetylcholine (ACh) binding site at alpha4/alpha4 interface of (alpha4beta2)2alpha4 nicotinic receptor influences agonist sensitivity.

  Mazzaferro S. et al, (2011), J Biol Chem, 286, 31043 - 31054

• Additional Acetylcholine (ACh) binding site at α4/α4 interface of (α4β2) 2α4 nicotinic receptor influences agonist sensitivity

  Mazzaferro S. et al, (2011), Journal of Biological Chemistry, 286, 31043 - 31054

• The influence of different lipid environments on the structure and function of the hepatitis C virus p7 ion channel protein.

  Whitfield T. et al, (2011), Mol Membr Biol, 28, 254 - 264

• Quantifying water-mediated protein-ligand interactions in a glutamate receptor: a DFT study.

  Sahai MA. and Biggin PC., (2011), J Phys Chem B, 115, 7085 - 7096

• A comparative analysis of the role of water in the binding pockets of ionotropic glutamate receptors.

  Vijayan R. et al, (2010), Phys Chem Chem Phys, 12, 14057 - 14066

• Molecular determinants for competitive inhibition of alpha4beta2 nicotinic acetylcholine receptors.

  Iturriaga-Vásquez P. et al, (2010), Mol Pharmacol, 78, 366 - 375

• Conformational preferences of a 14-residue fibrillogenic peptide from acetylcholinesterase.

  Vijayan R. and Biggin PC., (2010), Biochemistry, 49, 3678 - 3684

• Dynamics based alignment of proteins: an alternative approach to quantify dynamic similarity.

  Münz M. et al, (2010), BMC Bioinformatics, 11

• Protein Similarity Derived Solely from Molecular Dynamics

  Biggin PC. et al, (2010), BIOPHYSICAL JOURNAL, 98, 225A - 225A

• Deciphering the Relationship Between Hepatitis C Virus (HCV) P7 and Its Foes

  Chew CF. et al, (2010), BIOPHYSICAL JOURNAL, 98, 654A - 654A

• Bookshelf: a simple curation system for the storage of biomolecular simulation data.

  Vohra S. et al, (2010), Database (Oxford), 2010

• A Comparative Molecular Dynamics Simulation Study of the Amino Terminal Domain of Ionotropic Glutamate Receptors

  Vijayan R. and Biggin PC., (2010), BIOPHYSICAL JOURNAL, 98, 524A - 524A

• The 3-dimensional structure of a hepatitis C virus p7 ion channel by electron microscopy.

  Luik P. et al, (2009), Proc Natl Acad Sci U S A, 106, 12712 - 12716

• Selectivity and cooperativity of modulatory ions in a neurotransmitter receptor.

  Vijayan R. et al, (2009), Biophys J, 96, 1751 - 1760

• Determination of pore-lining residues in the hepatitis C virus p7 protein.

  Chew CF. et al, (2009), Biophys J, 96, L10 - L12

• Distribution and dynamics of adamantanes in a lipid bilayer.

  Chew CF. et al, (2008), Biophys J, 95, 5627 - 5636

• A steroid in a lipid bilayer: localization, orientation, and energetics.

  Vijayan R. and Biggin PC., (2008), Biophys J, 95, L45 - L47

• Non-agonist-binding subunit interfaces confer distinct functional signatures to the alternate stoichiometries of the alpha4beta2 nicotinic receptor: an alpha4-alpha4 interface is required for Zn2+ potentiation.

  Moroni M. et al, (2008), J Neurosci, 28, 6884 - 6894

• Rigid body essential X-ray crystallography: distinguishing the bend and twist of glutamate receptor ligand binding domains.

  Bjerrum EJ. and Biggin PC., (2008), Proteins, 72, 434 - 446

• Molecular basis of kainate receptor modulation by sodium.

  Plested AJ. et al, (2008), Neuron, 58, 720 - 735

• A role for Leu118 of loop E in agonist binding to the alpha 7 nicotinic acetylcholine receptor.

  Amiri S. et al, (2008), Mol Pharmacol, 73, 1659 - 1667

• Molecular dynamics simulations of membrane proteins

  Biggin PC. and Bond PJ., (2008), Methods in Molecular Biology, 443, 147 - 160

• Molecular dynamics simulations of membrane proteins.

  Biggin PC. and Bond PJ., (2008), Methods Mol Biol, 443, 147 - 160

• Characterization of protein conformational states by normal-mode frequencies.

  Hall BA. et al, (2007), J Am Chem Soc, 129, 11394 - 11401

• Molecular dynamics studies of AChBP with nicotine and carbamylcholine: the role of water in the binding pocket.

  Amiri S. et al, (2007), Protein Eng Des Sel, 20, 353 - 359

• In silico mutation of cysteine residues in the ligand-binding domain of an N-methyl-D-aspartate receptor.

  Kaye SL. et al, (2007), Biochemistry, 46, 2136 - 2145

• Computational investigation of the role of disulphide bonds in the ligand-binding domain of NMDA receptors.

  Kaye SL. et al, (2007), BIOPHYSICAL JOURNAL, 454A - 454A

• Molecular dynamics simulations of the ligand-binding domain of an N-methyl-D-aspartate receptor.

  Kaye SL. et al, (2006), J Biol Chem, 281, 12736 - 12742

• Binding site flexibility: Molecular simulation of partial and full agonists within a glutamate receptor

  Arinaminpathy Y. et al, (2006), Molecular Pharmacology, 69, 5 - 12

• Binding site flexibility: molecular simulation of partial and full agonists within a glutamate receptor.

  Arinaminpathy Y. et al, (2006), Mol Pharmacol, 69, 11 - 18

• Comparative molecular dynamics--similar folds and similar motions?

  Pang A. et al, (2005), Proteins, 61, 809 - 822

• Insect GABA receptors: splicing, editing, and targeting by antiparasitics and insecticides.

  Buckingham SD. et al, (2005), Mol Pharmacol, 68, 942 - 951

• The alpha7 nicotinic acetylcholine receptor: molecular modelling, electrostatics, and energetics.

  Amiri S. et al, (2005), Mol Membr Biol, 22, 151 - 162

• Edit, cut and paste in the nicotinic acetylcholine receptor gene family of Drosophila melanogaster.

  Sattelle DB. et al, (2005), Bioessays, 27, 366 - 376

• A7DB: a relational database for mutational, physiological and pharmacological data related to the alpha7 nicotinic acetylcholine receptor.

  Buckingham SD. et al, (2005), BMC Neurosci, 6

• Conformational dynamics of glutamate receptors: MD simulations of the ligand-binding domains of GluR2 and GluR0

  Arinaminpathy Y. et al, (2004), BIOPHYSICAL JOURNAL, 86, 503A - 503A

• Comparative molecular dynamics simulations: Glutamate receptors and periplasmic binding proteins

  Sansom MSP. et al, (2004), BIOPHYSICAL JOURNAL, 86, 350A - 351A

• Ion channel gating: insights via molecular simulations.

  Beckstein O. et al, (2003), FEBS Lett, 555, 85 - 90

• A prokaryotic glutamate receptor: homology modelling and molecular dynamics simulations of GluR0.

  Arinaminpathy Y. et al, (2003), FEBS Lett, 553, 321 - 327

• Interdomain dynamics and ligand binding: molecular dynamics simulations of glutamine binding protein.

  Pang A. et al, (2003), FEBS Lett, 550, 168 - 174

• Extending the structure of an ABC transporter to atomic resolution: modeling and simulation studies of MsbA.

  Campbell JD. et al, (2003), Biochemistry, 42, 3666 - 3673

• Mechanosensitive channels: stress relief.

  Biggin PC. and Sansom MS., (2003), Curr Biol, 13, R183 - R185

• Simulation studies of glutamate receptors.

  Biggin PC. and Sansom MSP., (2003), BIOPHYSICAL JOURNAL, 84, 89A - 89A

• Potassium channels: structures, models, simulations.

  Sansom MS. et al, (2002), Biochim Biophys Acta, 1565, 294 - 307

• Open-state models of a potassium channel.

  Biggin PC. and Sansom MS., (2002), Biophys J, 83, 1867 - 1876

• Glutamate receptors: desensitizing dimers.

  Biggin PC., (2002), Curr Biol, 12, R631 - R632

• K(+) versus Na(+) ions in a K channel selectivity filter: a simulation study.

  Shrivastava IH. et al, (2002), Biophys J, 83, 633 - 645

• Molecular dynamics simulations of the ligand-binding domain of the ionotropic glutamate receptor GluR2.

  Arinaminpathy Y. et al, (2002), Biophys J, 82, 676 - 683

• Water in ion channels and pores--simulation studies.

  Sansom MS. et al, (2002), Novartis Found Symp, 245, 66 - 78

• Simulation approaches to ion channel gating

  Biggin PC. and Sansom MSP., (2002), BIOPHYSICAL JOURNAL, 82, 519A - 519A

• A hydrophobic gating mechanism for nanopores

  Beckstein O. et al, (2001), Journal of Physical Chemistry B, 105, 12902 - 12905

• Water at the nanoscale.

  Sansom MS. and Biggin PC., (2001), Nature, 414, 156 - 159

• Biophysics: Water at the nanoscale

  Sansom MSP. and Biggin PC., (2001), Nature, 414, 156 - 157+159

• Simulation approaches to ion channel structure-function relationships.

  Tieleman DP. et al, (2001), Q Rev Biophys, 34, 473 - 561

• Channel gating: twist to open.

  Biggin PC. and Sansom MS., (2001), Curr Biol, 11, R364 - R366

• Water in transmembrane pores: Simulation studies.

  Sansom MSP. et al, (2001), ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 221, U288 - U288

• Potassium and sodium ions in a potassium channel studied by molecular dynamics simulations.

  Biggin PC. et al, (2001), Biochim Biophys Acta, 1510, 1 - 9

• Non-equilibrium molecular dynamics study of KcsA gating

  Biggin PC. et al, (2001), BIOPHYSICAL JOURNAL, 80, 114A - 114A

• Potassium channel structure: domain by domain.

  Biggin PC. et al, (2000), Curr Opin Struct Biol, 10, 456 - 461

• Simulation studies of the interaction of antimicrobial peptides and lipid bilayers.

  La Rocca P. et al, (1999), Biochim Biophys Acta, 1462, 185 - 200

Recent Publications

• The Startle Disease Mutation E103K Impairs Activation of Human Homomeric α1 Glycine Receptors by Disrupting an Intersubunit Salt Bridge across the Agonist Binding Site.

  Safar F. et al, (2017), J Biol Chem, 292, 5031 - 5042

• Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.

  Aldeghi M. et al, (2017), J Am Chem Soc, 139, 946 - 957

• Role of the Cys Loop and Transmembrane Domain in the Allosteric Modulation of α4β2 Nicotinic Acetylcholine Receptors.

  Alcaino C. et al, (2017), J Biol Chem, 292, 551 - 562

• Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin.

  Sridhar A. et al, (2017), PLoS One, 12

• Chapter 8: Computational Studies of Receptors

  Musgaard M. and Biggin PC., (2017), RSC Theoretical and Computational Chemistry Series, 2017-January, 237 - 258