| Year |
Citation |
Score |
| 2020 |
Samways ML, Bruce Macdonald HE, Essex JW. grand: A Python Module for Grand Canonical Water Sampling in OpenMM. Journal of Chemical Information and Modeling. PMID 32835483 DOI: 10.1021/Acs.Jcim.0C00648 |
0.341 |
|
| 2020 |
Senapathi T, Suruzhon M, Barnett CB, Essex J, Naidoo KJ. BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations. Journal of Chemical Information and Modeling. PMID 32810405 DOI: 10.1021/Acs.Jcim.0C00206 |
0.407 |
|
| 2020 |
Suruzhon M, Senapathi T, Bodnarchuk MS, Viner R, Wall I, Barnett CB, Naidoo KJ, Essex JW. ProtoCaller: Robust Automation of Binding Free Energy Calculations. Journal of Chemical Information and Modeling. PMID 32092258 DOI: 10.1021/Acs.Jcim.9B01158 |
0.37 |
|
| 2019 |
Reid LM, Verma CS, Essex JW. The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides. Drug Discovery Today. PMID 31229665 DOI: 10.1016/J.Drudis.2019.06.013 |
0.338 |
|
| 2018 |
Longford FGJ, Essex JW, Skylaris CK, Frey JG. Surface reconstruction amendment to the intrinsic sampling method. The Journal of Chemical Physics. 149: 234705. PMID 30579308 DOI: 10.1063/1.5055241 |
0.317 |
|
| 2018 |
Bruce Macdonald HE, Cave-Ayland C, Ross GA, Essex JW. Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations. Journal of Chemical Theory and Computation. PMID 30451501 DOI: 10.1021/Acs.Jctc.8B00614 |
0.374 |
|
| 2018 |
Saunders GM, Bruce Macdonald HE, Essex JW, Khalid S. Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR. Biophysical Journal. PMID 30287112 DOI: 10.1016/J.Bpj.2018.09.002 |
0.354 |
|
| 2018 |
Longford FGJ, Essex JW, Skylaris CK, Frey JG. Unexpected finite size effects in interfacial systems: Why bigger is not always better-Increase in uncertainty of surface tension with bulk phase width. The Journal of Chemical Physics. 148: 214704. PMID 29884027 DOI: 10.1063/1.5025887 |
0.321 |
|
| 2018 |
Wheeler S, Samways M, Essex J. Determining the Bending Moduli of Asymmetric Bilayers by Simulation Biophysical Journal. 114: 562a. DOI: 10.1016/J.Bpj.2017.11.3072 |
0.306 |
|
| 2018 |
Huggins DJ, Biggin PC, Dämgen MA, Essex JW, Harris SA, Henchman RH, Khalid S, Kuzmanic A, Laughton CA, Michel J, Mulholland AJ, Rosta E, Sansom MSP, van der Kamp MW. Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity Wiley Interdisciplinary Reviews: Computational Molecular Science. 9: e1393. DOI: 10.1002/Wcms.1393 |
0.779 |
|
| 2017 |
Ross GA, Bruce Macdonald HE, Cave-Ayland C, Cabedo Martinez AI, Essex JW. Replica exchange and standard state binding free energies with grand canonical Monte Carlo. Journal of Chemical Theory and Computation. PMID 29091438 DOI: 10.1021/Acs.Jctc.7B00738 |
0.371 |
|
| 2017 |
Piggot TJ, Allison JR, Sessions RB, Essex JW. On the Calculation of Acyl Chain Order Parameters from Lipid Simulations. Journal of Chemical Theory and Computation. PMID 28876925 DOI: 10.1021/Acs.Jctc.7B00643 |
0.329 |
|
| 2017 |
Graham JA, Essex JW, Khalid S. PyCGTOOL: Automated Generation of Coarse-grained Molecular Dynamics Models from Atomistic Trajectories. Journal of Chemical Information and Modeling. PMID 28345910 DOI: 10.1021/Acs.Jcim.7B00096 |
0.365 |
|
| 2016 |
Cave-Ayland CI, Skylaris CK, Essex JW. A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies. Journal of Chemical Theory and Computation. PMID 28029794 DOI: 10.1021/Acs.Jctc.6B00506 |
0.401 |
|
| 2016 |
Mohamed NA, Bradshaw RT, Essex JW. Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field. Journal of Computational Chemistry. PMID 27757978 DOI: 10.1002/Jcc.24500 |
0.382 |
|
| 2016 |
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails JM, Zeng Q, Case DA, Eastman PK, Essex JW, Head-Gordon M, Pande VS, Ponder JW, et al. Advanced Potential Energy Surfaces for Molecular Simulation. The Journal of Physical Chemistry. B. PMID 27513316 DOI: 10.1021/Acs.Jpcb.6B06414 |
0.374 |
|
| 2016 |
Genheden S, Essex JW. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5. Journal of Computer-Aided Molecular Design. PMID 27460060 DOI: 10.1007/S10822-016-9926-Z |
0.358 |
|
| 2016 |
Bradshaw RT, Essex JW. Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field. Journal of Chemical Theory and Computation. PMID 27341007 DOI: 10.1021/Acs.Jctc.6B00276 |
0.357 |
|
| 2016 |
Ouaray Z, ElSawy KM, Lane DP, Essex JW, Verma C. Reactivation of mutant p53: Constraints on mechanism highlighted by principal component analysis of the DNA binding domain. Proteins. PMID 27317883 DOI: 10.1002/Prot.25089 |
0.306 |
|
| 2016 |
Graham JA, Khalid S, Essex J. A Quantitative Coarse-Grained Model of Sugars Biophysical Journal. 110: 643a. DOI: 10.1016/J.Bpj.2015.11.3442 |
0.335 |
|
| 2015 |
Genheden S, Essex JW. A Simple and Transferable All-Atom/Coarse-Grained Hybrid Model to Study Membrane Processes. Journal of Chemical Theory and Computation. 11: 4749-59. PMID 26574264 DOI: 10.1021/Acs.Jctc.5B00469 |
0.316 |
|
| 2015 |
Ross GA, Bodnarchuk MS, Essex JW. Water sites, networks, and free energies with grand canonical Monte Carlo. Journal of the American Chemical Society. PMID 26509924 DOI: 10.1021/Jacs.5B07940 |
0.38 |
|
| 2015 |
Fox SJ, Gourdain S, Coulthurst A, Fox C, Kuprov I, Essex JW, Skylaris CK, Linclau B. A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1682-91. PMID 25418601 DOI: 10.1002/Chem.201405317 |
0.347 |
|
| 2015 |
Cave-Ayland C, Skylaris CK, Essex JW. Direct validation of the single step classical to quantum free energy perturbation. The Journal of Physical Chemistry. B. 119: 1017-25. PMID 25238649 DOI: 10.1021/Jp506459V |
0.381 |
|
| 2014 |
Bodnarchuk MS, Viner R, Michel J, Essex JW. Strategies to calculate water binding free energies in protein-ligand complexes. Journal of Chemical Information and Modeling. 54: 1623-33. PMID 24684745 DOI: 10.1021/Ci400674K |
0.557 |
|
| 2014 |
Genheden S, Cabedo Martinez AI, Criddle MP, Essex JW. Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge Journal of Computer-Aided Molecular Design. 28: 187-200. PMID 24488307 DOI: 10.1007/S10822-014-9717-3 |
0.364 |
|
| 2013 |
Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies. The Journal of Physical Chemistry. B. 117: 9478-85. PMID 23841453 DOI: 10.1021/Jp404518R |
0.385 |
|
| 2013 |
Orsi M, Essex JW. Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations. Faraday Discussions. 161: 249-72; discussion 2. PMID 23805746 DOI: 10.1039/C2Fd20110K |
0.342 |
|
| 2013 |
Bortolato A, Tehan BG, Bodnarchuk MS, Essex JW, Mason JS. Water network perturbation in ligand binding: Adenosine A2A antagonists as a case study Journal of Chemical Information and Modeling. 53: 1700-1713. PMID 23725291 DOI: 10.1021/Ci4001458 |
0.37 |
|
| 2013 |
Sander B, Korb O, Cole J, Essex JW. How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening Journal of Cheminformatics. 5. DOI: 10.1186/1758-2946-5-S1-O7 |
0.344 |
|
| 2012 |
Sander B, Korb O, Cole J, Essex JW. The assessment of computationally derived protein ensembles in protein-ligand docking Journal of Cheminformatics. 4. DOI: 10.1186/1758-2946-4-S1-P34 |
0.325 |
|
| 2012 |
Essex JW. Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures Biophysical Journal. 102: 1a. DOI: 10.1016/J.Bpj.2011.11.016 |
0.37 |
|
| 2011 |
Orsi M, Essex JW. The ELBA force field for coarse-grain modeling of lipid membranes. Plos One. 6: e28637. PMID 22194874 DOI: 10.1371/Journal.Pone.0028637 |
0.353 |
|
| 2011 |
Craig IR, Pfleger C, Gohlke H, Essex JW, Spiegel K. Pocket-space maps to identify novel binding-site conformations in proteins. Journal of Chemical Information and Modeling. 51: 2666-79. PMID 21910474 DOI: 10.1021/Ci200168B |
0.328 |
|
| 2011 |
Beierlein FR, Michel J, Essex JW. A simple QM/MM approach for capturing polarization effects in protein-ligand binding free energy calculations. The Journal of Physical Chemistry. B. 115: 4911-26. PMID 21476567 DOI: 10.1021/Jp109054J |
0.576 |
|
| 2011 |
Orsi M, Noro MG, Essex JW. Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes Journal of the Royal Society Interface. 8: 826-841. PMID 21131331 DOI: 10.1098/Rsif.2010.0541 |
0.358 |
|
| 2010 |
Michel J, Foloppe N, Essex JW. Rigorous Free Energy Calculations in Structure-Based Drug Design. Molecular Informatics. 29: 570-8. PMID 27463452 DOI: 10.1002/Minf.201000051 |
0.591 |
|
| 2010 |
Orsi M, Michel J, Essex JW. Coarse-grain modelling of DMPC and DOPC lipid bilayers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 155106. PMID 21389551 DOI: 10.1088/0953-8984/22/15/155106 |
0.533 |
|
| 2010 |
Deriu MA, Soncini M, Orsi M, Patel M, Essex JW, Montevecchi FM, Redaelli A. Anisotropic elastic network modeling of entire microtubules Biophysical Journal. 99: 2190-2199. PMID 20923653 DOI: 10.1016/J.Bpj.2010.06.070 |
0.337 |
|
| 2010 |
Michel J, Essex JW. Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations. Journal of Computer-Aided Molecular Design. 24: 639-58. PMID 20509041 DOI: 10.1007/S10822-010-9363-3 |
0.569 |
|
| 2010 |
Craig IR, Essex JW, Spiegel K. Ensemble docking into multiple crystallographically derived protein structures: An evaluation based on the statistical analysis of enrichments Journal of Chemical Information and Modeling. 50: 511-524. PMID 20222690 DOI: 10.1021/Ci900407C |
0.305 |
|
| 2010 |
Orsi M, Essex JW. Permeability of drugs and hormones through a lipid bilayer: Insights from dual-resolution molecular dynamics Soft Matter. 6: 3797-3808. DOI: 10.1039/C0Sm00136H |
0.377 |
|
| 2010 |
Essex JW, Orsi M, Chellapa G, Sanderson WE, Noro MG. Multiscale Modelling of Membrane Systems Biophysical Journal. 98: 389a. DOI: 10.1016/J.Bpj.2009.12.2098 |
0.315 |
|
| 2010 |
Michel J, Foloppe N, Essex JW. Rigorous free energy calculations in structure-based drug design Molecular Informatics. 29: 570-578. DOI: 10.1002/minf.201000051 |
0.49 |
|
| 2009 |
Weber G, Haslam N, Essex JW, Neylon C. Thermal equivalence of DNA duplexes for probe design. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 034106. PMID 21817251 DOI: 10.1088/0953-8984/21/3/034106 |
0.731 |
|
| 2009 |
Orsi M, Sanderson WE, Essex JW. Permeability of small molecules through a lipid bilayer: a multiscale simulation study. The Journal of Physical Chemistry. B. 113: 12019-29. PMID 19663489 DOI: 10.1021/Jp903248S |
0.377 |
|
| 2009 |
Cossins BP, Foucher S, Edge CM, Essex JW. Assessment of nonequilibrium free energy methods. The Journal of Physical Chemistry. B. 113: 5508-19. PMID 19368411 DOI: 10.1021/Jp803532Z |
0.387 |
|
| 2009 |
Weber G, Haslam N, Essex JW, Neylon C. Thermal equivalence of DNA duplexes for probe design Journal of Physics Condensed Matter. 21. DOI: 10.1088/0953-8984/21/3/034106 |
0.687 |
|
| 2009 |
Weber G, Essex JW, Neylon C. Probing the microscopic flexibility of DNA from melting temperatures Nature Physics. 5: 769-773. DOI: 10.1038/Nphys1371 |
0.315 |
|
| 2008 |
Cossins BP, Foucher S, Edge CM, Essex JW. Protein-ligand binding affinity by nonequilibrium free energy methods. The Journal of Physical Chemistry. B. 112: 14985-92. PMID 18973369 DOI: 10.1021/Jp803533W |
0.393 |
|
| 2008 |
Michel J, Essex JW. Hit identification and binding mode predictions by rigorous free energy simulations. Journal of Medicinal Chemistry. 51: 6654-64. PMID 18834104 DOI: 10.1021/Jm800524S |
0.574 |
|
| 2008 |
Haslam NJ, Whiteford NE, Weber G, Prügel-Bennett A, Essex JW, Neylon C. Optimal probe length varies for targets with high sequence variation: Implications for probe library design for resequencing highly variable genes Plos One. 3. PMID 18563203 DOI: 10.1371/Journal.Pone.0002500 |
0.73 |
|
| 2008 |
Michel J, Orsi M, Essex JW. Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations. The Journal of Physical Chemistry. B. 112: 657-60. PMID 18163606 DOI: 10.1021/Jp076142Y |
0.548 |
|
| 2008 |
Orsi M, Haubertin DY, Sanderson WE, Essex JW. A quantitative coarse-grain model for lipid bilayers. The Journal of Physical Chemistry. B. 112: 802-15. PMID 18085766 DOI: 10.1021/Jp076139E |
0.382 |
|
| 2008 |
Hudson BD, Whitley DC, Ford MG, Swain M, Essex JW. Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment Journal of Molecular Modeling. 14: 49-57. PMID 18038163 DOI: 10.1007/S00894-007-0251-2 |
0.319 |
|
| 2007 |
Michel J, Verdonk ML, Essex JW. Protein-Ligand Complexes: Computation of the Relative Free Energy of Different Scaffolds and Binding Modes. Journal of Chemical Theory and Computation. 3: 1645-55. PMID 26627610 DOI: 10.1021/Ct700081T |
0.569 |
|
| 2007 |
Barillari C, Taylor J, Viner R, Essex JW. Classification of water molecules in protein binding sites Journal of the American Chemical Society. 129: 2577-2587. PMID 17288418 DOI: 10.1021/Ja066980Q |
0.345 |
|
| 2007 |
Tai K, Baaden M, Murdock S, Wu B, Ng MH, Johnston S, Boardman R, Fangohr H, Cox K, Essex JW, Sansom MSP. Three hydrolases and a transferase: Comparative analysis of active-site dynamics via the BioSimGrid database Journal of Molecular Graphics and Modelling. 25: 896-902. PMID 17011806 DOI: 10.1016/J.Jmgm.2006.08.010 |
0.306 |
|
| 2007 |
Michel J, Verdonk ML, Essex JW. Protein-ligand complexes: Computation of the relative free energy of different scaffolds and binding modes Journal of Chemical Theory and Computation. 3: 1645-1655. DOI: 10.1021/ct700081t |
0.451 |
|
| 2006 |
Murdock SE, Tai K, Ng MH, Johnston S, Wu B, Fangohr H, Laughton CA, Essex JW, Sansom MS. Quality Assurance for Biomolecular Simulations. Journal of Chemical Theory and Computation. 2: 1477-81. PMID 26627017 DOI: 10.1021/Ct6001708 |
0.335 |
|
| 2006 |
Michel J, Taylor RD, Essex JW. Efficient Generalized Born Models for Monte Carlo Simulations. Journal of Chemical Theory and Computation. 2: 732-9. PMID 26626678 DOI: 10.1021/Ct600069R |
0.582 |
|
| 2006 |
Michel J, Verdonk ML, Essex JW. Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization? Journal of Medicinal Chemistry. 49: 7427-39. PMID 17149872 DOI: 10.1021/Jm061021S |
0.581 |
|
| 2006 |
Gledhill R, Kent S, Hudson B, Richards WG, Essex JW, Frey JG. A computer-aided drug discovery system for chemistry teaching. Journal of Chemical Information and Modeling. 46: 960-70. PMID 16711714 DOI: 10.1021/Ci050383Q |
0.477 |
|
| 2006 |
Weber G, Haslam N, Whiteford N, Prügel-Bennett A, Essex JW, Neylon C. Thermal equivalence of DNA duplexes without calculation of melting temperature Nature Physics. 2: 55-59. DOI: 10.1038/Nphys189 |
0.717 |
|
| 2006 |
Michel J, Taylor RD, Essex JW. Efficient generalized born models for Monte Carlo simulations Journal of Chemical Theory and Computation. 2: 732-739. DOI: 10.1021/ct600069r |
0.463 |
|
| 2006 |
Ng MH, Johnston S, Wu B, Murdock SE, Tai K, Fangohr H, Cox SJ, Essex JW, Sansom MSP, Jeffreys P. BioSimGrid: Grid-enabled biomolecular simulation data storage and analysis Future Generation Computer Systems. 22: 657-664. DOI: 10.1016/J.Future.2005.10.005 |
0.311 |
|
| 2005 |
Wiley AP, Swain MT, Phillips SC, Essex JW, Edge CM. Parametrization of Reversible Digitally Filtered Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 1: 24-35. PMID 26641112 DOI: 10.1021/Ct049970T |
0.346 |
|
| 2005 |
Bemporad D, Luttmann C, Essex JW. Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations Biochimica Et Biophysica Acta - Biomembranes. 1718: 1-21. PMID 16321606 DOI: 10.1016/J.Bbamem.2005.07.009 |
0.334 |
|
| 2005 |
Mansson RA, Frey JG, Essex JW, Welsh AH. Prediction of properties from simulations: a re-examination with modern statistical methods. Journal of Chemical Information and Modeling. 45: 1791-803. PMID 16309286 DOI: 10.1021/Ci050056I |
0.316 |
|
| 2005 |
Whiteford N, Haslam N, Weber G, Prügel-Bennett A, Essex JW, Roach PL, Bradley M, Neylon C. An analysis of the feasibility of short read sequencing. Nucleic Acids Research. 33: e171. PMID 16275781 DOI: 10.1093/Nar/Gni170 |
0.723 |
|
| 2005 |
Rousay ER, Hongchen FU, Robinson JM, Essex JW, Frey JG. Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 363: 2075-2095. PMID 16099767 DOI: 10.1098/Rsta.2005.1630 |
0.32 |
|
| 2005 |
Woods CJ, Ng MH, Johnston S, Murdock SE, Wu B, Tai K, Fangohr H, Jeffreys P, Cox S, Frey JG, Sansom MSP, Essex JW. Grid computing and biomolecular simulation Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 363: 2017-2035. PMID 16099764 DOI: 10.1098/Rsta.2005.1626 |
0.348 |
|
| 2005 |
Whiteford N, Haslam N, Weber G, Prügel-Bennett A, Essex JW, Roach PL, Bradley M, Neylon C. An analysis of the feasibility of short read sequencing Nucleic Acids Research. 33: 1-6. DOI: 10.1093/nar/gni170 |
0.7 |
|
| 2004 |
Tai K, Murdock S, Wu B, Ng MH, Johnston S, Fangohr H, Cox SJ, Jeffreys P, Essex JW, Sansom MSP. BioSimGrid: Towards a worldwide repository for biomolecular simulations Organic and Biomolecular Chemistry. 2: 3219-3221. PMID 15534698 DOI: 10.1039/B411352G |
0.315 |
|
| 2004 |
Michel J, Taylor RD, Essex JW. The parameterization and validation of generalized born models using the pairwise descreening approximation. Journal of Computational Chemistry. 25: 1760-70. PMID 15362133 DOI: 10.1002/Jcc.20105 |
0.57 |
|
| 2004 |
Bemporad D, Luttmann C, Essex JW. Computer simulation of small moleculle permeation across a lipid bilayer: Dependence on bilayer properties and solute volume, size, and cross-sectional area Biophysical Journal. 87: 1-13. PMID 15240439 DOI: 10.1529/Biophysj.103.030601 |
0.324 |
|
| 2004 |
Henchman RH, Kilburn JD, Turner DL, Essex JW. Conformational and enantioselectivity in host-guest chemistry: The selective binding of Cis amides examined by free energy calculations Journal of Physical Chemistry B. 108: 17571-17582. DOI: 10.1021/Jp046520O |
0.655 |
|
| 2004 |
Bemporad D, Essex JW, Luttmann C. Permeation of Small Molecules through a Lipid Bilayer: A Computer Simulation Study Journal of Physical Chemistry B. 108: 4875-4884. DOI: 10.1021/Jp035260S |
0.372 |
|
| 2003 |
Taylor RD, Jewsbury PJ, Essex JW. FDS: Flexible ligand and receptor docking with a continuum solvent model and soft-core energy function Journal of Computational Chemistry. 24: 1637-1656. PMID 12926007 DOI: 10.1002/Jcc.10295 |
0.383 |
|
| 2003 |
Woods CJ, Essex JW, King MA. The development of replica-exchange-based free-energy methods Journal of Physical Chemistry B. 107: 13703-13710. DOI: 10.1021/Jp0356620 |
0.38 |
|
| 2003 |
Phillips SC, Swain MT, Wiley AP, Essex JW, Edge CM. Reversible digitally filtered molecular dynamics Journal of Physical Chemistry B. 107: 2098-2110. DOI: 10.1021/Jp026456F |
0.306 |
|
| 2002 |
Taylor RD, Jewsbury PJ, Essex JW. A review of protein-small molecule docking methods Journal of Computer-Aided Molecular Design. 16: 151-166. PMID 12363215 DOI: 10.1023/A:1020155510718 |
0.331 |
|
| 2002 |
Woods CJ, Camiolo S, Light ME, Coles SJ, Hursthouse MB, King MA, Gale PA, Essex JW. Fluoride-selective binding in a new deep cavity calix[4]pyrrole: Experiment and theory Journal of the American Chemical Society. 124: 8644-8652. PMID 12121106 DOI: 10.1021/Ja025572T |
0.367 |
|
| 2001 |
Whitehead L, Edge CM, Essex JW. Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model Journal of Computational Chemistry. 22: 1622-1633. DOI: 10.1002/Jcc.1118 |
0.313 |
|
| 2000 |
Phillips SC, Essex JW, Edge CM. Digitally filtered molecular dynamics: The frequency specific control of molecular dynamics simulations Journal of Chemical Physics. 112: 2586-2597. DOI: 10.1063/1.480832 |
0.324 |
|
| 1999 |
Wall ID, Leach AR, Salt DW, Ford MG, Essex JW. Binding constants of neuraminidase inhibitors: An investigation of the linear interaction energy method Journal of Medicinal Chemistry. 42: 5142-5152. PMID 10602699 DOI: 10.1021/Jm990105G |
0.368 |
|
| 1999 |
Henchman RH, Essex JW. Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response Journal of Computational Chemistry. 20: 499-510. DOI: 10.1002/(Sici)1096-987X(19990415)20:5<499::Aid-Jcc3>3.0.Co;2-J |
0.646 |
|
| 1999 |
Henchman RH, Essex JW. Generation of OPLS-like charges from molecular electrostatic potential using restraints Journal of Computational Chemistry. 20: 483-498. DOI: 10.1002/(Sici)1096-987X(19990415)20:5<483::Aid-Jcc2>3.0.Co;2-4 |
0.655 |
|
| 1998 |
Essex JW. The application of the reaction-field method to the calculation of dielectric constants Molecular Simulation. 20: 159-178. DOI: 10.1080/08927029808024175 |
0.375 |
|
| 1997 |
Essex JW, Severance DL, Tirado-Rives J, Jorgensen WL. Monte Carlo Simulations for Proteins: Binding Affinities for Trypsin−Benzamidine Complexes via Free-Energy Perturbations The Journal of Physical Chemistry B. 101: 9663-9669. DOI: 10.1021/Jp971990M |
0.544 |
|
| 1995 |
Essex JW, Jorgensen WL. Dielectric constants of formamide and dimethylformamide via computer simulation The Journal of Physical Chemistry. 99: 17956-17962. DOI: 10.1021/J100051A021 |
0.468 |
|
| 1995 |
Essex JW, Jorgensen WL. An empirical boundary potential for water droplet simulations Journal of Computational Chemistry. 16: 951-972. DOI: 10.1002/Jcc.540160805 |
0.502 |
|
| 1995 |
Severance DL, Essex JW, Jorgensen WL. Generalized alteration of structure and parameters: A new method for free-energy perturbations in systems containing flexible degrees of freedom Journal of Computational Chemistry. 16: 311-327. DOI: 10.1002/Jcc.540160306 |
0.487 |
|
| 1994 |
Essex JW, Hann MM, Richards WG. Molecular dynamics simulation of a hydrated phospholipid bilayer. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 344: 239-60. PMID 7938199 DOI: 10.1098/Rstb.1994.0064 |
0.547 |
|
| 1993 |
Lowis DR, Essex JW, Richards WG. Theoretical Calculation of a Solution Phase Torsional Free Energy Profile. 77-Ethylimidazole in Water Molecular Simulation. 9: 369-383. DOI: 10.1080/08927029308048268 |
0.567 |
|
| 1992 |
Reynolds CA, Essex JW, Richards WG. Atomic charges for variable molecular conformations Journal of the American Chemical Society. 114: 9075-9079. DOI: 10.1021/Ja00049A045 |
0.651 |
|
| 1992 |
Essex JW, Reynolds CA, Richards WG. Theoretical determination of partition coefficients Journal of the American Chemical Society. 114: 3634-3639. DOI: 10.1021/Ja00036A009 |
0.661 |
|
| 1992 |
Reynolds CA, Essex JW, Graham Richards W. Errors in free-energy perturbation calculations due to neglecting the conformational variation of atomic charges Chemical Physics Letters. 199: 257-260. DOI: 10.1016/0009-2614(92)80115-R |
0.571 |
|
| 1990 |
King PM, Reynolds CA, Essex JW, Worth GA, Richards WG. Free Energy Calculations of Pharmaceutically Important Properties Molecular Simulation. 5: 265-275. DOI: 10.1080/08927029008022413 |
0.679 |
|
| 1989 |
Essex JW, Reynolds CA, Richards WG. Relative partition coefficients from partition functions: A theoretical approach to drug transport Journal of the Chemical Society, Chemical Communications. 1152-1154. DOI: 10.1039/C39890001152 |
0.656 |
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