J
Julian Tirado-Rives
Researcher at Yale University
Publications - 87
Citations - 25673
Julian Tirado-Rives is an academic researcher from Yale University. The author has contributed to research in topics: Free energy perturbation & Molecular dynamics. The author has an hindex of 42, co-authored 86 publications receiving 21797 citations. Previous affiliations of Julian Tirado-Rives include Center for Advanced Biotechnology and Medicine & University of Barcelona.
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.
TL;DR: A complete set of intermolecular potential functions has been developed for use in computer simulations of proteins in their native environment and they have been parametrized directly to reproduce experimental thermodynamic and structural data on fluids.
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Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.
TL;DR: An overview of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems can be found in this paper.
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Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
TL;DR: Gains in accuracy can be achieved by replacing energetics from NDO-based semiempirical methods with DFT results by evaluating the effect of an empirical dispersion correction term evaluated and found to improve agreement with the experimental data.
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LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.
TL;DR: The LigParGen web server provides an intuitive interface for generating OPLS-AA/1.14*CM1A(-LBCC) force field parameters for organic ligands, in the formats of commonly used molecular dynamics and Monte Carlo simulation packages.