Seuraa
Jonathan Essex
Jonathan Essex
Professor of Computational Systems Chemistry, University of Southampton
Vahvistettu sähköpostiosoite verkkotunnuksessa soton.ac.uk - Kotisivu
Nimike
Viittaukset
Viittaukset
Vuosi
A review of protein-small molecule docking methods
RD Taylor, PJ Jewsbury, JW Essex
Journal of computer-aided molecular design 16, 151-166, 2002
10502002
Permeation of small molecules through a lipid bilayer: a computer simulation study
D Bemporad, JW Essex, C Luttmann
The Journal of Physical Chemistry B 108 (15), 4875-4884, 2004
3482004
Classification of water molecules in protein binding sites
C Barillari, J Taylor, R Viner, JW Essex
Journal of the American Chemical Society 129 (9), 2577-2587, 2007
3332007
Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
J Michel, JW Essex
Journal of computer-aided molecular design 24, 639-658, 2010
2962010
The development of replica-exchange-based free-energy methods
CJ Woods, JW Essex, MA King
The Journal of Physical Chemistry B 107 (49), 13703-13710, 2003
2242003
The ELBA force field for coarse-grain modeling of lipid membranes
M Orsi, JW Essex
PloS one 6 (12), e28637, 2011
2102011
Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area
D Bemporad, C Luttmann, JW Essex
Biophysical journal 87 (1), 1-13, 2004
2102004
Permeability of small molecules through a lipid bilayer: a multiscale simulation study
M Orsi, WE Sanderson, JW Essex
The Journal of Physical Chemistry B 113 (35), 12019-12029, 2009
2022009
Atomic charges for variable molecular conformations
CA Reynolds, JW Essex, WG Richards
Journal of the American Chemical Society 114 (23), 9075-9079, 1992
1941992
An analysis of the feasibility of short read sequencing
N Whiteford, N Haslam, G Weber, A Prügel-Bennett, JW Essex, PL Roach, ...
Nucleic acids research 33 (19), e171-e171, 2005
1882005
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019
1752019
Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics
M Orsi, JW Essex
Soft Matter 6 (16), 3797-3808, 2010
1732010
A quantitative coarse-grain model for lipid bilayers
M Orsi, DY Haubertin, WE Sanderson, JW Essex
The Journal of Physical Chemistry B 112 (3), 802-815, 2008
1712008
Ensemble docking into multiple crystallographically derived protein structures: an evaluation based on the statistical analysis of enrichments
IR Craig, JW Essex, K Spiegel
Journal of chemical information and modeling 50 (4), 511-524, 2010
1662010
Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations
D Bemporad, C Luttmann, JW Essex
Biochimica et Biophysica Acta (BBA)-Biomembranes 1718 (1-2), 1-21, 2005
1582005
On the calculation of acyl chain order parameters from lipid simulations
TJ Piggot, JR Allison, RB Sessions, JW Essex
Journal of chemical theory and computation 13 (11), 5683-5696, 2017
1502017
Fluoride-selective binding in a new deep cavity calix [4] pyrrole: Experiment and theory
CJ Woods, S Camiolo, ME Light, SJ Coles, MB Hursthouse, MA King, ...
Journal of the American Chemical Society 124 (29), 8644-8652, 2002
1462002
Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study
A Bortolato, BG Tehan, MS Bodnarchuk, JW Essex, JS Mason
Journal of chemical information and modeling 53 (7), 1700-1713, 2013
1402013
Monte Carlo simulations for proteins: Binding affinities for trypsin− benzamidine complexes via free-energy perturbations
JW Essex, DL Severance, J Tirado-Rives, WL Jorgensen
The Journal of Physical Chemistry B 101 (46), 9663-9669, 1997
1401997
Water sites, networks, and free energies with grand canonical Monte Carlo
GA Ross, MS Bodnarchuk, JW Essex
Journal of the American Chemical Society 137 (47), 14930-14943, 2015
1312015
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Artikkelit 1–20