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Julian Tirado-Rives

Julian Tirado-Rives

D-Index & Metrics

Chemistry

D-Index
53
Citations
38704
World Ranking
12886
National Ranking
3409

Overview

Julian Tirado-Rives is affiliated with Yale University in the United States and works primarily in areas intersecting Computer Science, Biochemistry, Genetics and Molecular Biology, and Chemistry. Their research spans several subfields, including Computational Theory and Mathematics, Molecular Biology, Infectious Diseases, Organic Chemistry, and Physical and Theoretical Chemistry.

The scientist's main topics of work involve Computational Drug Discovery Methods, Protein Structure and Dynamics, and SARS-CoV-2 and COVID-19 Research. Other notable themes in their research include Synthesis and biological activity, thermodynamics and calorimetric analyses, Advanced Chemical Physics Studies, and Phase Equilibria and Thermodynamics.

Tirado-Rives has published in several scientific venues, with frequent contributions to:

  • The Journal of Physical Chemistry B
  • Journal of Chemical Information and Modeling
  • ACS Medicinal Chemistry Letters
  • ACS Central Science
  • Journal of Chemical Theory and Computation

Recent notable publications include:

  • Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations, 2021, ACS Central Science
  • Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2, 2020, ACS Medicinal Chemistry Letters
  • Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency, 2021, ACS Medicinal Chemistry Letters
  • OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers, 2023, The Journal of Physical Chemistry B
  • Explicit Representation of Cation−π Interactions in Force Fields with 1/r4 Nonbonded Terms, 2020, Journal of Chemical Theory and Computation

The scientist frequently collaborates with others, with common co-authors including William L. Jorgensen, Mohammad Mehdi Ghahremanpour, M.G. Deshmukh, Joseph A. Ippolito, and Karen S. Anderson. William L. Jorgensen and Mohammad Mehdi Ghahremanpour are among the most frequent collaborators, with multiple joint publications.

Best Publications

  • Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

    William L. Jorgensen;David S. Maxwell;Julian Tirado-Rives

  • The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.

    William L. Jorgensen;Julian Tirado-Rives

  • Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

    Julian Tirado-Rives;William L Jorgensen

  • Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

    William L. Jorgensen;Julian Tirado-Rives

  • LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.

    Leela S. Dodda;Israel Cabeza de Vaca;Julian Tirado-Rives;William L. Jorgensen

  • OPLS ALL-ATOM FORCE FIELD FOR CARBOHYDRATES

    Wolfgang Damm;Antonio Frontera;Julian Tirado-Rives;William L. Jorgensen

  • Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

    Michael J. Robertson;Julian Tirado-Rives;William L. Jorgensen

  • 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations.

    Leela S. Dodda;Jonah Z. Vilseck;Julian Tirado-Rives;William L. Jorgensen

  • Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

    William L. Jorgensen;Julian Tirado-Rives

  • Methyl effects on protein-ligand binding.

    Cheryl S. Leung;Siegfried S. F. Leung;Julian Tirado-Rives;William L. Jorgensen

  • Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer in water

    William L. Jorgensen;J. Kathleen Buckner;Stephane Boudon;Julian Tirado‐Rives

  • Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization.

    Julien Michel;Julian Tirado-Rives;William L. Jorgensen

  • Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding

    Julian Tirado-Rives;William L. Jorgensen

  • Molecular dynamics simulations of the unfolding of an alpha-helical analogue of ribonuclease A S-peptide in water.

    Julian Tirado-Rives;William L. Jorgensen

  • Monte Carlo vs Molecular Dynamics for Conformational Sampling

    William L. Jorgensen;Julian Tirado-Rives

  • Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field

    William L. Jorgensen;and Jakob P. Ulmschneider;Julian Tirado-Rives

  • Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.

    Chun-Hui Zhang;Elizabeth A Stone;Maya Deshmukh;Joseph A Ippolito

  • Prediction of the water content in protein binding sites.

    Julien Michel;Julian Tirado-Rives;William L. Jorgensen

  • MOLECULAR DYNAMICS SIMULATIONS OF THE UNFOLDING OF BARNASE IN WATER AND 8 M AQUEOUS UREA

    Julian Tirado-Rives;Modesto Orozco;William L. Jorgensen

  • Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions

    William L. Jorgensen;Ellen R. Laird;Toan B. Nguyen;Julian Tirado-Rives

Frequent Co-Authors

William L. Jorgensen
William L. Jorgensen Yale University
Alanna Schepartz
Alanna Schepartz University of California, Berkeley
Jonathan W. Essex
Jonathan W. Essex University of Southampton
Karen S. Anderson
Karen S. Anderson Yale University
Thomas A. Steitz
Thomas A. Steitz Yale University
Scott J. Miller
Scott J. Miller Yale University
Modesto Orozco
Modesto Orozco University of Barcelona
Jayaraman Chandrasekhar
Jayaraman Chandrasekhar Indian Institute of Science
Brett D. Lindenbach
Brett D. Lindenbach Yale University
Mike C. Payne
Mike C. Payne University of Cambridge

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