Adrian Roitberg

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Sergei TretiakLos Alamos National LaboratoryVerified email at lanl.gov
Carlos SimmerlingMarsha Laufer Chair in Physical & Quantitative Biology, SUNY Stony BrookVerified email at stonybrook.edu
Olexandr IsayevCarl and Amy Jones Professor of Chemistry, Carnegie Mellon UniversityVerified email at olexandrisayev.com
Sebastian Fernandez AlbertiUniversidad Nacional de QuilmesVerified email at unq.edu.ar
Justin S SmithNVIDIAVerified email at nvidia.com
Mark A RatnerNorthwestern UniversityVerified email at northwestern.edu
Ross C WalkerVerified email at sdsc.edu
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresVerified email at qi.fcen.uba.ar
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETVerified email at qi.fcen.uba.ar
Benjamin NebgenVerified email at cornell.edu
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaVerified email at asu.edu
Valeria KleimanUniversity of FloridaVerified email at ufl.edu
T. Dwight McGee Jr.Postdoctoral ResearcherVerified email at stonybrook.edu
Kipton BarrosLos Alamos National LaboratoryVerified email at lanl.gov
Asim OkurScientific Information Officer, National Institute of Mental Health, NIHVerified email at nih.gov
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichVerified email at uni-duesseldorf.de
Vinícius Wilian D. CruzeiroPostdoctoral Researcher, Stanford UniversityVerified email at stanford.edu
Kenneth M. Merz Jr.Staff, Lerner Research Institute; Professor, Michigan State UniversityVerified email at msu.edu
Roman ZubatyukCarnegie Mellon UniversityVerified email at andrew.cmu.edu
Thomas E. Cheatham, IIIProfessor of Medicinal Chemistry; Director Research Computing; University of UtahVerified email at utah.edu

Adrian Roitberg

Frank Harris Professor. Department of Chemistry. University of Florida.

Verified email at ufl.edu - Homepage

Theoretical Chemistry Computational Chemistry


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Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014	9224*	2014
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	8628	2008
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	7555	2006
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	5776	2021
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	3652	2012
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3469	2006
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	1788	2017
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	1097	2015
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	975	2000
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	736	2018
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	725	2002
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	715	2020
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	667	2019
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	545*	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	508	2008
Coherent electron transport through an azobenzene molecule: a light-driven molecular switch C Zhang, MH Du, HP Cheng, XG Zhang, AE Roitberg, JL Krause Phys. Rev. Lett. 92, 158301, 2004	460	2004
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	436	2002
AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023	427	2023
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	417	2006
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	398	1996

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