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Adrian E. Roitberg
Researcher at University of Florida
Publications - 216
Citations - 23196
Adrian E. Roitberg is an academic researcher from University of Florida. The author has contributed to research in topics: Molecular dynamics & Excited state. The author has an hindex of 54, co-authored 205 publications receiving 18991 citations. Previous affiliations of Adrian E. Roitberg include University of California, San Diego & Facultad de Ciencias Exactas y Naturales.
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Free energy calculations with non-equilibrium methods: applications of the Jarzynski relationship
Hui Xiong,Alejandro Crespo,Alejandro Crespo,Marcelo A. Martí,Darío A. Estrin,Adrian E. Roitberg +5 more
TL;DR: In this article, the authors introduce the Jarzynski relationship between the distribution of non-equilibrium work values and the corresponding equilibrium free energy differences, and discuss three different applications by their group: mechanical unfolding of peptides, mixed quantum/classical free energy calculations in enzymes, and ligand escape pathways.
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Probing the Interactions of Putidaredoxin with Redox Partners in Camphor P450 5-Monooxygenase by Mutagenesis of Surface Residues
TL;DR: The role of surface amino acid residues in the interaction of putidaredoxin (Pdx) with its redox partners in the cytochrome P450cam (CYP101) system was investigated by site-directed mutagenesis, suggesting some overlap in the binding sites on Pdx for putidaringoxin reductase and CYP101.
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Computing Alchemical Free Energy Differences with Hamiltonian Replica Exchange Molecular Dynamics (H-REMD) Simulations.
TL;DR: It is demonstrated that HREMD method not only improves convergence in alchemical free energy calculations but also can be used to compute free energy differences directly via the Free Energy Perturbation (FEP)algorithm.
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Transforming Computational Drug Discovery with Machine Learning and AI.
TL;DR: The current progress in applications of machine learning (ML) and artificial intelligence (AI) to meet the challenges of computational drug discovery are discussed.
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Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer.
TL;DR: The analysis of the structural and energetic properties of the molecule during the jumps reveals the main role that the ethynylene triple bond plays in the unidirectional energy transfer process.