|All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins † |
AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ...
The journal of physical chemistry B 102 (18), 3586-3616, 1998
|A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations|
MJ Field, PA Bash, M Karplus
Journal of computational chemistry 11 (6), 700-733, 1990
|A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations|
J Gao, P Amara, C Alhambra, MJ Field
The Journal of Physical Chemistry A 102 (24), 4714-4721, 1998
|Gas access to the active site of Ni-Fe hydrogenases probed by X-ray crystallography and molecular dynamics|
Y Montet, P Amara, A Volbeda, X Vernede, EC Hatchikian, MJ Field, ...
Nature structural biology 4 (7), 523-526, 1997
|Free energy perturbation method for chemical reactions in the condensed phase: a dynamic approach based on a combined quantum and molecular mechanics potential|
PA Bash, MJ Field, M Karplus
Journal of the American Chemical Society 109 (26), 8092-8094, 1987
|A revised potential-energy surface for molecular mechanics studies of carbohydrates|
SN Ha, A Giammona, M Field, JW Brady
Carbohydrate Research 180 (2), 207-221, 1988
|Computer simulation and analysis of the reaction pathway of triosephosphate isomerase|
PA Bash, MJ Field, RC Davenport, GA Petsko, D Ringe, M Karplus
Biochemistry 30 (24), 5826-5832, 1991
|The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials|
MJ Field, M Albe, C Bret, F Proust‐De Martin, A Thomas
Journal of Computational Chemistry 21 (12), 1088-1100, 2000
|Copper molybdenum sulfide: a new efficient electrocatalyst for hydrogen production from water|
PD Tran, M Nguyen, SS Pramana, A Bhattacharjee, SY Chiam, J Fize, ...
Energy & Environmental Science 5 (10), 8912-8916, 2012
|A practical introduction to the simulation of molecular systems|
Cambridge University Press, 1999
|Analysis of domain motions in large proteins|
K Hinsen, A Thomas, MJ Field
Proteins: Structure, Function, and Bioinformatics 34 (3), 369-382, 1999
|Structural characterization of IrisFP, an optical highlighter undergoing multiple photo-induced transformations|
V Adam, M Lelimousin, S Boehme, G Desfonds, K Nienhaus, MJ Field, ...
Proceedings of the National Academy of Sciences 105 (47), 18343-18348, 2008
|Simulating enzyme reactions: challenges and perspectives|
Journal of computational chemistry 23 (1), 48-58, 2002
|A hybrid density functional theory/molecular mechanics study of nickel− iron hydrogenase: Investigation of the active site redox states|
P Amara, A Volbeda, JC Fontecilla-Camps, MJ Field
Journal of the American Chemical Society 121 (18), 4468-4477, 1999
|MC-SCF study of the Diels-Alder reaction between ethylene and butadiene|
F Bernardi, A Bottoni, MJ Field, MF Guest, IH Hillier, MA Robb, A Venturini
Journal of the American Chemical Society 110 (10), 3050-3055, 1988
|Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method|
P Amara, MJ Field
Theoretical Chemistry Accounts 109 (1), 43-52, 2003
|Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites|
D Laverty, P Thomas, M Field, OJ Andersen, MG Gold, PC Biggin, ...
Nature structural & molecular biology 24 (11), 977-985, 2017
|Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography|
N Coquelle, M Sliwa, J Woodhouse, G Schiṛ, V Adam, A Aquila, ...
Nature Chemistry 10 (1), 31-37, 2018
|The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives|
P Amara, MJ Field, C Alhambra, J Gao
Theoretical Chemistry Accounts 104 (5), 336-343, 2000
|Intrinsic dynamics in ECFP and Cerulean control fluorescence quantum yield|
M Lelimousin, M Noirclerc-Savoye, C Lazareno-Saez, B Paetzold, ...
Biochemistry 48 (42), 10038-10046, 2009