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Andreas Goetz
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Zitiert von
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Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
12593*2014
AMBER 12
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
http://ambermd.org, 2012
8752*2012
Amber 2023
DA Case, HM Aktulga, K Belfon, IY Ben-Shalom, JT Berryman, SR Brozell, ...
University of California, San Francisco, 2023
61292023
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh Ewald
R Salomon-Ferrer, AW Götz, D Poole, S Le Grand, RC Walker
Journal of chemical theory and computation 9 (9), 3878-3888, 2013
32962013
Amsterdam Density Functional Program, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, J Autschbach, A Bérces, FM Bickelhaupt, C Bo, ...
URL: http://www.scm.com, 0
2191*
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. Generalized Born
AW Götz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker
Journal of chemical theory and computation 8 (5), 1542-1555, 2012
20702012
SPFP: speed without compromise—a mixed precision model for GPU accelerated molecular dynamics simulations
SL Grand, AW Götzx, RC Walker
Computer Physics Communications, 2012
11222012
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
6582020
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
6012023
AMBER 2018, University of California, San Francisco, 2018
DA Case, JT Berryman, RM Betz, DS Cerutti, TE Cheatham III, TA Darden, ...
There is no corresponding record for this reference, 2015
495*2015
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters …
SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ...
The Journal of chemical physics 145 (19), 2016
3192016
Electronic absorption spectra from MM and ab Initio QM/MM molecular dynamics: environmental effects on the absorption spectrum of photoactive yellow protein
CM Isborn, AW Götz, MA Clark, RC Walker, TJ Martínez
Journal of Chemical Theory and Computation 8 (12), 5092-5106, 2012
2272012
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2162020
Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
TT Nguyen, E Székely, G Imbalzano, J Behler, G Csányi, M Ceriotti, ...
The Journal of chemical physics 148 (24), 2018
2102018
The mechanism of cellulose hydrolysis by a two-step, retaining cellobiohydrolase elucidated by structural and transition path sampling studies
BC Knott, M Haddad Momeni, MF Crowley, LF Mackenzie, AW Gotz, ...
Journal of the American Chemical Society 136 (1), 321-329, 2014
2092014
An extensible interface for QM/MM molecular dynamics simulations with AMBER
AW Götz, MA Clark, RC Walker
Journal of computational chemistry 35 (2), 95-108, 2014
1862014
A high performance grid-based algorithm for computing QTAIM properties
JI Rodríguez, RFW Bader, PW Ayers, C Michel, AW Götz, C Bo
Chemical Physics Letters 472 (1-3), 149-152, 2009
1832009
Numerically stable optimized effective potential method with balanced Gaussian basis sets
A Heßelmann, AW Götz, F Della Sala, A Görling
The Journal of chemical physics 127, 054102, 2007
1632007
Performance of kinetic energy functionals for interaction energies in a subsystem formulation of density functional theory
AW Gotz, SM Beyhan, L Visscher
Journal of chemical theory and computation 5 (12), 3161-3174, 2009
1352009
AmberTools 16
DA Case, RM Betz, W Botello-Smith, DS Cerutti, TE Cheatham III, ...
University of California, San Francisco, 2016
1252016
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