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 IsayevAssociate Professor, 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
Benjamin NebgenVerified email at cornell.edu
Vladimiro MujicaProfessor of Chemistry. Arizona State University. Universidad Central de VenezuelaVerified email at asu.edu
Dario Estrinuniversity of buenos aires (UBA)- INQUIMAE - CONICETVerified email at qi.fcen.uba.ar
Nicholas LubbersStaff Scientist, Computer, Computational, and Statistical Sciences Division, LANLVerified email at bu.edu
Valeria KleimanUniversity of FloridaVerified email at ufl.edu
Holger GohlkeProfessor, Heinrich Heine University Düsseldorf & Director, Forschungszentrum JülichVerified email at uni-duesseldorf.de
T. Dwight McGee Jr.Postdoctoral ResearcherVerified email at stonybrook.edu
Kipton BarrosLos Alamos National LaboratoryVerified email at lanl.gov
Asim OkurPostdoctoral Research Fellow, National Institutes of HealthVerified email at nhlbi.nih.gov
Kenneth M. Merz Jr.University Distinguished Professor and Joseph Zichis Chair in Chemistry, Michigan State UniversityVerified email at msu.edu
Thomas E. Cheatham, IIIProfessor of Medicinal Chemistry; Director Research Computing; University of UtahVerified email at utah.edu
Vinícius Wilian D. CruzeiroPostdoctoral Researcher, Stanford UniversityVerified email at stanford.edu

Adrian Roitberg

University of Florida, Chemistry Department

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	8938*	2014
Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008	8475	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	7298	2006
Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021	5136	2021
AMBER 9 DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 45, 2006	3472	2006
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	3244	2012
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	1592	2017
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	959	2000
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	952	2015
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	716	2002
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	623	2018
QSAR without borders EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ... Chemical Society Reviews 49 (11), 3525-3564, 2020	588	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	581	2019
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	529	2008
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	431	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	398	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	394	1996
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	372	1999

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