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ACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr IsayevJournal 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 RoitbergThe 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 RoitbergInternational 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 RoitbergPlos One|May 5, 2011
The energy computation paradox and ab initio protein foldingJohn C Faver, Mark L Benson, Xiao He, et al.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 RoitbergJournal 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 MachuqueiroBiochemistry|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 RoitbergJournal of Chemical Theory and Computation|November 27, 2015
A Multiscale Treatment of Angeli's Salt DecompositionJuan Torras, Gustavo de M Seabra, Adrian E RoitbergThe Journal of Physical Chemistry. B|August 5, 2021
pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide TransformylasePancham Lal Gupta, Justin S Smith, Adrian E RoitbergPageof 37