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Adrian Roitberg
Adrian Roitberg
University of Florida, Chemistry Department
Verified email at ufl.edu - Homepage
Title
Cited by
Cited by
Year
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
9123*2014
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
85292008
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
73832006
Amber 2021
DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ...
University of California, San Francisco, 2021
52852021
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
34752006
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
33592012
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
16442017
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
9912015
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
9612000
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
7242002
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
6552018
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
6142020
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
6032019
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
552*2008
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
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
4332002
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
4002006
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
383*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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Articles 1–20