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Adrian Roitberg
Adrian Roitberg
University of Florida, Chemistry Department
Dirección de correo verificada de ufl.edu - Página principal
Título
Citado por
Citado por
Año
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
8926*2014
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
84632008
Comparison of multiple Amber force fields and development of improved protein backbone parameters
V Hornak, R Abel, A Okur, B Strockbine, A Roitberg, C Simmerling
Proteins: Structure, Function, and Bioinformatics 65 (3), 712-725, 2006
72962006
Amber 2021
DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ...
University of California, San Francisco, 2021
51302021
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
34722006
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg
Journal of chemical theory and computation 8 (9), 3314-3321, 2012
32432012
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
JS Smith, O Isayev, AE Roitberg
Chemical science 8 (4), 3192-3203, 2017
15912017
Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz
AG Markelz, A Roitberg, EJ Heilweil
Chemical Physics Letters 320 (1-2), 42-48, 2000
9592000
Long-time-step molecular dynamics through hydrogen mass repartitioning
CW Hopkins, S Le Grand, RC Walker, AE Roitberg
Journal of chemical theory and computation 11 (4), 1864-1874, 2015
9512015
All-atom structure prediction and folding simulations of a stable protein
C Simmerling, B Strockbine, AE Roitberg
Journal of the American Chemical Society 124 (38), 11258-11259, 2002
7162002
Less is more: Sampling chemical space with active learning
JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg
The Journal of chemical physics 148 (24), 2018
6232018
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
5882020
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ...
Nature Communications 10, 2903, 2019
5812019
AMBER 10; University of California: San Francisco, 2008
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
Google Scholar There is no corresponding record for this reference, 2008
5282008
AMBER 8, University of California, San Francisco, 2004
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
There is no corresponding record for this reference, 9-174, 2008
526*2008
Smaller and faster: The 20-residue Trp-cage protein folds in 4 μs
L Qiu, SA Pabit, AE Roitberg, SJ Hagen
Journal of the American Chemical Society 124 (44), 12952-12953, 2002
4312002
Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivatives
CR Crecca, AE Roitberg
The Journal of Physical Chemistry A 110 (26), 8188-8203, 2006
3972006
Current‐voltage characteristics of molecular wires: Eigenvalue staircase, Coulomb blockade, and rectification
V Mujica, M Kemp, A Roitberg, M Ratner
The Journal of chemical physics 104 (18), 7296-7305, 1996
3941996
AMBER 6, University of California, San Francisco, 1999
DA Case, DA Pearlman, JW Caldwell, TE Cheatham III, WS Ross, ...
There is no corresponding record for this reference, 2007
382*2007
The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description
SN Yaliraki, AE Roitberg, C Gonzalez, V Mujica, MA Ratner
The Journal of chemical physics 111 (15), 6997-7002, 1999
3721999
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Artículos 1–20