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Adrian E Roitberg

Showing results (21-30 of 121) with videos related to

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The Journal of Physical Chemistry. B|July 2, 2019
pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNaseAnkita Sarkar, Pancham Lal Gupta, Adrian E Roitberg
Scientific Data|December 20, 2017
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S Smith, Olexandr Isayev, Adrian E Roitberg
ACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr Isayev
Journal of Chemical Theory and Computation|November 30, 2011
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) SimulationsYilin Meng, Danial Sabri Dashti, Adrian E Roitberg
The Journal of Physical Chemistry. B|June 15, 2012
pH-replica exchange molecular dynamics in proteins using a discrete protonation methodDanial Sabri Dashti, Yilin Meng, Adrian E Roitberg
International Journal of Environmental Research and Public Health|August 6, 2008
Preliminary molecular dynamic simulations of the estrogen receptor alpha ligand binding domain from antagonist to apoT Dwight McGee, Jesse Edwards, Adrian E Roitberg
Journal of Chemical Theory and Computation|May 8, 2014
Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and ValidationJason M Swails, Darrin M York, Adrian E Roitberg
Journal of Chemical Theory and Computation|June 16, 2025
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD MethodJoão G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro
Biochemistry|October 20, 2011
Free energy study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. From the Michaelis complex to the covalent intermediateGustavo Pierdominici-Sottile, Nicole A Horenstein, Adrian E Roitberg
Journal of Chemical Theory and Computation|November 27, 2015
A Multiscale Treatment of Angeli's Salt DecompositionJuan Torras, Gustavo de M Seabra, Adrian E Roitberg
Pageof 13

Showing results (21-30 of 121) with videos related to

Sort By:
Pageof 13
The Journal of Physical Chemistry. B|July 2, 2019
pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNaseAnkita Sarkar, Pancham Lal Gupta, Adrian E Roitberg
Scientific Data|December 20, 2017
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S Smith, Olexandr Isayev, Adrian E Roitberg
ACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr Isayev
Journal of Chemical Theory and Computation|November 30, 2011
Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) SimulationsYilin Meng, Danial Sabri Dashti, Adrian E Roitberg
The Journal of Physical Chemistry. B|June 15, 2012
pH-replica exchange molecular dynamics in proteins using a discrete protonation methodDanial Sabri Dashti, Yilin Meng, Adrian E Roitberg
International Journal of Environmental Research and Public Health|August 6, 2008
Preliminary molecular dynamic simulations of the estrogen receptor alpha ligand binding domain from antagonist to apoT Dwight McGee, Jesse Edwards, Adrian E Roitberg
Journal of Chemical Theory and Computation|May 8, 2014
Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and ValidationJason M Swails, Darrin M York, Adrian E Roitberg
Journal of Chemical Theory and Computation|June 16, 2025
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD MethodJoão G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro
Biochemistry|October 20, 2011
Free energy study of the catalytic mechanism of Trypanosoma cruzi trans-sialidase. From the Michaelis complex to the covalent intermediateGustavo Pierdominici-Sottile, Nicole A Horenstein, Adrian E Roitberg
Journal of Chemical Theory and Computation|November 27, 2015
A Multiscale Treatment of Angeli's Salt DecompositionJuan Torras, Gustavo de M Seabra, Adrian E Roitberg
Pageof 13