Julian Tirado‐Rives - Publications, H-index & Citations

Julian Tirado‐Rives

Yale University

51H指数

124论文数

3.8W被引数

收录论文 59

发表时间

Polycyclic Aromatic Hydrocarbons: Solvation, Solubility, and Hydrophobic Effects from Monte Carlo Simulations 多环芳烃：蒙特卡罗模拟中的溶剂化、溶解度及疏水效应

JOURNAL OF PHYSICAL CHEMISTRY B

IF2.9

2025-09-01

PREAI

Jorgensen, William L.; Tirado-Rives, Julian

Ensemble Geometric Deep Learning of Aqueous Solubility

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-11-22

PREAI

Ghahremanpour, Mohammad M.; Saar, Anastasia; Tirado-Rives, Julian; Jorgensen, William L.

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

IF5.3

2023-11-07

PREAI

Saar, Anastasia; Ghahremanpour, Mohammad M.; Tirado-Rives, Julian; Jorgensen, William L.

Computation of Absolute Binding Free Energies for Noncovalent Inhibitors with SARS-CoV-2 Main Protease

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-08-10

PREAI

Ghahremanpour, Mohammad M.; Saar, Anastasia; Tirado-Rives, Julian; Jorgensen, William L.

Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency SARS-CoV-2主要蛋白酶的三芳基吡啶酮抑制剂对低纳摩尔抗病毒效力的优化

ACS MEDICINAL CHEMISTRY LETTERS

IF4

2021-07-14

OAAI

Zhang, Chun-Hui; Spasov, Krasimir A.; Reilly, Raquel A.; Hollander, Klarissa; Stone, Elizabeth A.; Ippolito, Joseph A.; Liosi, Maria-Elena; Deshmukh, Maya G.; Tirado-Rives, Julian; Zhang, Shuo; Liang, Zhuobin; Miller, Scott J.; Isaacs, Farren; Lindenbach, Brett D.; Anderson, Karen S.; Jorgensen, William L.

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

IF10.4

2021-02-22

186

OAAI

Zhang, Chun-Hui; Stone, Elizabeth A.; Deshmukh, Maya; Ippolito, Joseph A.; Ghahremanpour, Mohammad M.; Tirado-Rives, Julian; Spasov, Krasimir A.; Zhang, Shuo; Takeo, Yuka; Kudalkar, Shalley N.; Liang, Zhuobin; Isaacs, Farren; Lindenbach, Brett; Miller, Scott J.; Anderson, Karen S.; Jorgensen, William L.

Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2

ACS MEDICINAL CHEMISTRY LETTERS

IF4

2020-10-25

117

OAAI

Ghahremanpour, Mohammad M.; Tirado-Rives, Julian; Deshmukh, Maya; Ippolito, Joseph A.; Zhang, Chun-Hui; de Vaca, Israel Cabeza; Liosi, Maria-Elena; Anderson, Karen S.; Jorgensen, William L.

Explicit Representation of Cation-π Interactions in Force Fields with 1/r4 Nonbonded Terms

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-10-13

OAAI

Turupcu, Aysegul; Tirado-Rives, Julian; Jorgensen, William L.

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-05-08

OAAI

Cutrona, Kara J.; Newton, Ana S.; Krimmer, Stefan G.; Tirado-Rives, Julian; Jorgensen, William L.

Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

IF5.9

2019-12-01

OAAI

Czyzyk, D. J.; Valhondo, M.; Deiana, L.; Tirado-Rives, J.; Jorgensen, W. L.; Anderson, K. S.

Robust Free Energy Perturbation Protocols for Creating Molecules in Solution

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-06-11

OAAI

de Vaca, Israel Cabeza; Zarzuela, Ricardo; Tirado-Rives, Julian; Jorgensen, William L.

Development and Testing of the OPLS-AA/M Force Field for RNA RNA opls-aa/M力场的建立与测试

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-02-26

OAAI

Robertson, Michael J.; Qian, Yue; Robinson, Matthew C.; Tirado-Rives, Julian; Jorgensen, William L.

Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination

ACS CATALYSIS

IF13.1

2018-09-13

OAAI

Yan, Xin Cindy; Metrano, Anthony J.; Robertson, Michael J.; Abascal, Nadia C.; Tirado-Rives, Julian; Miller, Scott J.; Jorgensen, William L.

Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-04-30

OAAI

de Vaca, Israel Cabeza; Qian, Yue; Vilseck, Jonah Z.; Tirado-Rives, Julian; Jorgensen, William L.

Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor

ACS MEDICINAL CHEMISTRY LETTERS

IF4

2017-11-14

OAAI

Dawson, Thomas K.; Dziedzic, Pawel; Robertson, Michael J.; Cisneros, Jose A.; Krimmer, Stefan G.; Newton, Ana S.; Tirado-Rives, Julian; Jorgensen, William L.

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands LigParGen web服务器: 用于有机配体的自动opls-aa参数生成器

NUCLEIC ACIDS RESEARCH

IF13.1

2017-04-21

1.1K

OAAI

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

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-04-21

122