Adrian Roitberg

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83 articles

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Sergei TretiakLos Alamos National LaboratoryAdresse e-mail validée de lanl.gov
Carlos SimmerlingMarsha Laufer Chair in Physical & Quantitative Biology, SUNY Stony BrookAdresse e-mail validée de stonybrook.edu
Olexandr IsayevCarl and Amy Jones Professor of Chemistry, Carnegie Mellon UniversityAdresse e-mail validée de olexandrisayev.com
Sebastian Fernandez AlbertiUniversidad Nacional de QuilmesAdresse e-mail validée de unq.edu.ar
Justin S SmithNVIDIAAdresse e-mail validée de nvidia.com
Mark A RatnerNorthwestern UniversityAdresse e-mail validée de northwestern.edu
Ross C WalkerAdresse e-mail validée de sdsc.edu
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresAdresse e-mail validée de qi.fcen.uba.ar
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETAdresse e-mail validée de qi.fcen.uba.ar
Benjamin NebgenAdresse e-mail validée de cornell.edu
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaAdresse e-mail validée de asu.edu
Valeria KleimanUniversity of FloridaAdresse e-mail validée de ufl.edu
T. Dwight McGee Jr.Postdoctoral ResearcherAdresse e-mail validée de stonybrook.edu
Kipton BarrosLos Alamos National LaboratoryAdresse e-mail validée de lanl.gov
Asim OkurScientific Information Officer, National Institute of Mental Health, NIHAdresse e-mail validée de nih.gov
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichAdresse e-mail validée de uni-duesseldorf.de
Vinícius Wilian D. CruzeiroPostdoctoral Researcher, Stanford UniversityAdresse e-mail validée de stanford.edu
Kenneth M. Merz Jr.Staff, Lerner Research Institute; Professor, Michigan State UniversityAdresse e-mail validée de msu.edu
Roman ZubatyukCarnegie Mellon UniversityAdresse e-mail validée de andrew.cmu.edu
Thomas E. Cheatham, IIIProfessor of Medicinal Chemistry; Director Research Computing; University of UtahAdresse e-mail validée de utah.edu

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Adrian Roitberg

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

Adresse e-mail validée de ufl.edu - Page d'accueil

Theoretical Chemistry Computational Chemistry


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014	9247*	2014
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	8675	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	7576	2006
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	5796	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	3697	2012
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3467	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	1819	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	1106	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	977	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	750	2018
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	728	2020
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
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	673	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	543*	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	510	2008
AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023	467	2023
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	463	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
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	420	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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