Julian Tirado‐Rives

Universitat de València — Spain

Biochemistry, Genetics and Molecular Biology · Life Sciences

51h-index38.0kcitations124works13.02yr avg
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Research Topics

Protein Structure and Dynamics(40), HIV/AIDS drug development and treatment(24), Advanced Chemical Physics Studies(22), Spectroscopy and Quantum Chemical Studies(22), HIV Research and Treatment(19)

Publications123 total

Polycyclic Aromatic Hydrocarbons: Solvation, Solubility, and Hydrophobic Effects from Monte Carlo Simulations
The Journal of Physical Chemistry B·2025
Free Energies of Solvation in Benzene and Hexafluorobenzene: Is Explicit Polarization Needed?
The Journal of Physical Chemistry B·2025· 1 cited
OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers
The Journal of Physical Chemistry B·2023· 51 cited
Ensemble Geometric Deep Learning of Aqueous Solubility
Journal of Chemical Information and Modeling·2023· 2 cited
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors
Journal of Chemical Information and Modeling·2023· 11 cited
Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease
Journal of Chemical Information and Modeling·2023· 13 cited
Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes
The Journal of Physical Chemistry B·2022· 30 citedOpen Access
Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency
ACS Medicinal Chemistry Letters·2021· 55 citedOpen Access
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
ACS Central Science·2021· 253 citedOpen Access
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
ACS Medicinal Chemistry Letters·2020· 218 citedOpen Access
Explicit Representation of Cation−π Interactions in Force Fields with 1/<i>r</i><sup>4</sup> Nonbonded Terms
Journal of Chemical Theory and Computation·2020· 36 citedOpen Access
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
2020· 29 citedOpen Access
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2
Journal of Chemical Information and Modeling·2020· 25 citedOpen Access
Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor
The Journal of Physical Chemistry B·2019· 29 citedOpen Access
Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors
European Journal of Medicinal Chemistry·2019· 7 citedOpen Access
Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor
Author eBooks·2019· 1 cited
QM/MM Calculations for the Cl<sup>–</sup> + CH<sub>3</sub>Cl S<sub>N</sub>2 Reaction in Water Using CM5 Charges and Density Functional Theory
The Journal of Physical Chemistry A·2019· 17 citedOpen Access
Robust Free Energy Perturbation Protocols for Creating Molecules in Solution
Journal of Chemical Theory and Computation·2019· 26 citedOpen Access
Development and Testing of the OPLS-AA/M Force Field for RNA
Journal of Chemical Theory and Computation·2019· 95 cited
Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase
The Journal of Physical Chemistry B·2018· 27 cited
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Frequent Co-authors

William L. Jorgensen(50), Karen S. Anderson(6), Julien Michel(4), David S. Maxwell(3), Jonah Z. Vilseck(3), M.G. Deshmukh(3), Joseph A. Ippolito(3), Robert C. Rizzo(3), Cristiano R. W. Guimarães(3), Leela S. Dodda(2), Israel Cabeza de Vaca(2), Michael J. Robertson(2), Cheryl S. Leung(2), Chunhui Zhang(2), Elizabeth A. Stone(2), Mohammad Mehdi Ghahremanpour(2), Krasimir A. Spasov(2), Zhuobin Liang(2), Farren J. Isaacs(2), Brett D. Lindenbach(2)