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Ian Gould
Ian Gould
Professor of Computational Chemical Biology, Imperial College London
Verified email at imperial.ac.uk
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Year
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 117 (19), 5179-5197, 1995
154011995
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 117 (19), 5179-5197, 1995
153991995
Lipid14: the amber lipid force field
CJ Dickson, BD Madej, ĹA Skjevik, RM Betz, K Teigen, IR Gould, ...
Journal of chemical theory and computation 10 (2), 865-879, 2014
12012014
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 118 (9), 2309-2309, 1996
6411996
GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid
CJ Dickson, L Rosso, RM Betz, RC Walker, IR Gould
Soft Matter 8 (37), 9617-9627, 2012
2522012
Theoretical investigation of the hydrogen bond strengths in guanine-cytosine and adenine-thymine base pairs
IR Gould, PA Kollman
Journal of the American Chemical Society 116 (6), 2493-2499, 1994
2411994
The structure of imidazolium-based ionic liquids: Insights from ion-pair interactions
PA Hunt, IR Gould, B Kirchner
Australian journal of chemistry 60 (1), 9-14, 2007
2282007
Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using ab initio methods
PA Hunt, IR Gould
The Journal of Physical Chemistry A 110 (6), 2269-2282, 2006
2262006
J.; Ferguson, DM; Spellmeyer, DC; Fox, T.; Caldwell, JW; Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, K Merz
J. Am. Chem. Soc 117, 5179-5197, 1995
222*1995
Ab Initio Molecular Orbital Calculations of Electronic Couplings in the LH2 Bacterial Light-Harvesting Complex of Rps. Acidophila
GD Scholes, IR Gould, RJ Cogdell, GR Fleming
The Journal of Physical Chemistry B 103 (13), 2543-2553, 1999
2171999
A quantum mechanical investigation of the conformational energetics of the alanine and glycine dipeptides in the gas phase and in aqueous solution
IR Gould, WD Cornell, IH Hillier
Journal of the American Chemical Society 116 (20), 9250-9256, 1994
1871994
J.; Ferguson, DM; Spellmeyer, DC; Fox, T.; Caldwell, JW; Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, K Merz
J. Am. Chem. Soc 117, 5179-5197, 1995
1851995
J.; Ferguson, DM; Spellmeyer, DC; Fox, T.; Caldwell, JW; Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, K Merz
J. Am. Chem. Soc 117, 5179-5197, 1995
1851995
Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions
CD Sherrill, BG Sumpter, MO Sinnokrot, MS Marshall, EG Hohenstein, ...
Journal of computational chemistry 30 (14), 2187-2193, 2009
1402009
Ab initio SCF and MP2 calculations on four low-energy conformers of N-acetyl-N'-methylalaninamide
IR Gould, PA Kollman
The Journal of Physical Chemistry 96 (23), 9255-9258, 1992
1091992
Large and fast relaxations inside a protein: Calculation and measurement of reorganization energies in alcohol dehydrogenase
RC Walker, MM de Souza, IP Mercer, IR Gould, DR Klug
The Journal of Physical Chemistry B 106 (44), 11658-11665, 2002
1082002
Effect of molecular dimension on the rate of return electron transfer within photoproduced geminate radical ion pairs
IR Gould, JE Moser, D Ege, S Farid
Journal of the American Chemical Society 110 (6), 1991-1993, 1988
1071988
Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors
MR Dent, I López-Duarte, CJ Dickson, ND Geoghegan, JM Cooper, ...
Physical Chemistry Chemical Physics 17 (28), 18393-18402, 2015
1062015
Tautomerism in uracil, cytosine and guanine: a comparison of electron correlation predicted by ab initio and density functional theory methods
IR Gould, NA Burton, RJ Hall, IH Hillier
Journal of Molecular Structure: THEOCHEM 331 (1-2), 147-154, 1995
1021995
Lipid21: complex lipid membrane simulations with AMBER
CJ Dickson, RC Walker, IR Gould
Journal of chemical theory and computation 18 (3), 1726-1736, 2022
962022
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