Adrián E. Roitberg - Publications, H-index & Citations

Adrián E. Roitberg

University of Florida

64H指数

321论文数

3.3W被引数

收录论文 119

发表时间

TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations TorchANI-Amber：连接神经网络势能和经典生物分子模拟

The Journal of Physical Chemistry B

IF2.9

2025-11-10

PREAI

Ignacio Pickering; Jonathan A. Semelak; Jinze Xue; Adrian E. Roitberg

TorchANI 2.0: An Extensible; High-Performance Library for the Design; Training; and Use of NN-IPs TorchANI 2.0：一个可扩展、高性能的库，用于NN-IPs的设计、训练和使用

Journal of Chemical Information and Modeling

IF5.3

2025-10-17

PREAI

Ignacio Pickering; Jinze Xue; Kate Huddleston; Nicholas Terrel; Adrian E. Roitberg

AQuaRef: machine learning accelerated quantum refinement of protein structures AQuaRef：机器学习加速的蛋白质结构量子精修

Nature Communications

IF15.7

2025-10-17

OAAI

Roman Zubatyuk; Malgorzata Biczysko; Kavindri Ranasinghe; Nigel W. Moriarty; Hatice Gokcan; Holger Kruse; Billy K. Poon; Paul D. Adams; Mark P. Waller; Adrian E. Roitberg; Olexandr Isayev; Pavel V. Afonine

Recent Developments in Amber Biomolecular Simulations 琥珀生物分子模拟的最新进展

Journal of Chemical Information and Modeling

IF5.3

2025-07-29

OAAI

David A. Case; David S. Cerutti; Vinícius Wilian D. Cruzeiro; Thomas A. Darden; Robert E. Duke; Mahdieh Ghazimirsaeed; George M. Giambaşu; Timothy J. Giese; Andreas W. Götz; Julie A. Harris; Koushik Kasavajhala; Tai-Sung Lee; Zhen Li; Charles Lin; Jian Liu; Yinglong Miao; Romelia Salomon-Ferrrer; Jana Shen; Ryan Snyder; Jason Swails; Ross C. Walker; Jinan Wang; Xiongwu Wu; Jinzhe Zeng; Thomas E. Cheatham III; Daniel R. Roe; Adrian Roitberg; Carlos Simmerling; Darrin M. York; Maria C. Nagan; Kenneth M. Merz Jr.

Guided multi-objective generative AI to enhance structure-based drug design 指导性多目标生成AI以增强基于结构的药物设计

Chem. Sci.

IF7.4

2025-07-25

OAAI

Amit Kadan ‡; Kevin Ryczko ‡; Erika Lloyd; Adrian Roitberg; Takeshi Yamazaki

ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules ANI-1xBB：一种基于ANI的反应性势能，用于小有机分子

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-04-24

OAAI

Zhang, Shuhao; Zubatyuk, Roman; Yang, Yinuo; Roitberg, Adrian

LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts 莱戈拉斯：一种用于快速准确预测蛋白质NMR化学位移的机器学习方法

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-04-11

PREAI

Darrows, Mikayla Y.; Kodituwakku, Dimuthu; Xue, Jinze; Pickering, Ignacio; Terrel, Nicholas S.; Roitberg, Adrian E.

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-01

PREAI

Semelak, Jonathan A.; Pickering, Ignacio; Huddleston, Kate; Olmos, Justo; Grassano, Juan Santiago; Clemente, Camila Mara; Drusin, Salvador I.; Marti, Marcelo; Lebrero, Mariano Camilo Gonzalez; Roitberg, Adrian E.; Estrin, Dario A.

Machine Learning of Reactive Potentials 反应电位的机器学习

ANNUAL REVIEW OF PHYSICAL CHEMISTRY

IF11.7

2024-06-28

PREAI

Yang, Yinuo; Zhang, Shuhao; Ranasinghe, Kavindri D.; Isayev, Olexandr; Roitberg, Adrian E.

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach 混合机器学习/经典电位 (ML/MM) 方法中嵌入方案的评估

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-05-06

PREAI

Grassano, Juan S.; Pickering, Ignacio; Roitberg, Adrian E.; Gonzalez Lebrero, Mariano C.; Estrin, Dario A.; Semelak, Jonathan A.

Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-12-07

PREAI

Kadan, Amit; Ryczko, Kevin; Wildman, Andrew; Wang, Rodrigo; Roitberg, Adrian; Yamazaki, Takeshi

The AmberTools

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-10-08

474

OAAI

Case, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2023-06-14

OAAI

Kearney, Sara E. E.; Gangano, Anghelo J. J.; Barrus, Daniel G. G.; Rehrauer, Kyle J. J.; Reid, Terry-Elinor R.; Navaratne, Primali V. V.; Tracy, Emily K. K.; Roitberg, Adrian; Ghiviriga, Ion; Cunningham, Christopher W. W.; Gamage, Thomas; Grenning, Alexander J. J.

First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival

JCI INSIGHT

IF6.1

2023-04-25

OAAI

Guijarro, Maria V.; Kellish, Patrick C.; Dib, Peter E.; Paciaroni, Nicholas G.; Nawab, Akbar; Andring, Jacob; Kulemina, Lidia; Borrero, Nicholas V.; Modenutti, Carlos; Feely, Michael; Nasri, Elham; Seifert, Robert P.; Luo, Xiaoping; Bennett, Richard L.; Shabashvili, Daniil; Licht, Jonathan D.; McKenna, Robert; Roitberg, Adrian; Huigens, Robert W.; Kaye, Frederic J.; Zajac-Kaye, Maria

Discovery of a first-in-class multifunctional TYMS non-classical antifolate inhibitors with potent in vivo activity that prolongs survival

CANCER RESEARCH

IF16.6

2023-04-04

PREAI

Dib, Peter Elias; Guijarro, Maria; Kellish, Patrick; Paciaroni, Nick; Nawab, Akbar; Andring, Jacob; Kulemina, Lidia; Leas, Derek; Borrero, Nick; Modenutti, Carlos; Bennett, Richard; Licht, Jonathan; McKenna, Robert; Roitberg, Adrian; Kaye, Frederic; Zajac-Kaye, Maria

Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-01-11

PREAI

Pedron, Federico N.; Messias, Andresa; Zeida, Ari; Roitberg, Adrian E.; Estrin, Dario A.

Elucidating the Protonation State of the γ-Secretase Catalytic Dyad

ACS CHEMICAL NEUROSCIENCE

IF3.9

2022-12-23

PREAI

Guzman-Ocampo, Dulce C.; Aguayo-Ortiz, Rodrigo; Velasco-Bolom, Jose-Luis; Gupta, Pancham Lal; Roitberg, Adrian E.; Dominguez, Laura

Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-09-16

OAAI

Liu, Zhen; Zubatiuk, Tetiana; Roitberg, Adrian; Isayev, Olexandr

Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-08-31

PREAI

Tracy, Dustin A.; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Roitberg, Adrian E.

Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships

CHEMMEDCHEM

IF3.4

2022-05-23

OAAI

Ghilardi, Amanda F.; Yaaghubi, Elham; Ferreira, Renan B.; Law, Mary E.; Yang, Yinuo; Davis, Bradley J.; Schilson, Christopher M.; Ghiviriga, Ion; Roitberg, Adrian E.; Law, Brian K.; Castellano, Ronald K.

研究方向