logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
delete
arrow
Back
A

Adrián E. Roitberg

University of Florida

64H-index
321Paper Count
3.3WCitation Count
Published Papers 119
Publication Date
logo
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations
errThe Journal of Physical Chemistry B
IF2.9
err2025-11-10
err0
PREAI
errIgnacio Pickering; Jonathan A. Semelak; Jinze Xue; Adrian E. Roitberg
errShare
errSave
TorchANI 2.0: An Extensible; High-Performance Library for the Design; Training; and Use of NN-IPs
errJournal of Chemical Information and Modeling
IF5.3
err2025-10-17
err0
PREAI
errIgnacio Pickering; Jinze Xue; Kate Huddleston; Nicholas Terrel; Adrian E. Roitberg
errShare
errSave
AQuaRef: machine learning accelerated quantum refinement of protein structures
errNature Communications
IF15.7
err2025-10-17
err0
errOAAI
errRoman 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
errShare
errSave
Recent Developments in Amber Biomolecular Simulations
errJournal of Chemical Information and Modeling
IF5.3
err2025-07-29
err0
errOAAI
errDavid 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.
errShare
errSave
Guided multi-objective generative AI to enhance structure-based drug design
errChem. Sci.
IF7.4
err2025-07-25
err0
errOAAI
errAmit Kadan ‡; Kevin Ryczko ‡; Erika Lloyd; Adrian Roitberg; Takeshi Yamazaki
errShare
errSave
ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-24
err1
errOAAI
errZhang, Shuhao; Zubatyuk, Roman; Yang, Yinuo; Roitberg, Adrian
errShare
errSave
LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-11
err0
PREAI
errDarrows, Mikayla Y.; Kodituwakku, Dimuthu; Xue, Jinze; Pickering, Ignacio; Terrel, Nicholas S.; Roitberg, Adrian E.
errShare
errSave
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errSemelak, 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.
errShare
errSave
Machine Learning of Reactive Potentials
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF11.7
err2024-06-28
err7
PREAI
errYang, Yinuo; Zhang, Shuhao; Ranasinghe, Kavindri D.; Isayev, Olexandr; Roitberg, Adrian E.
errShare
errSave
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-06
err8
PREAI
errGrassano, Juan S.; Pickering, Ignacio; Roitberg, Adrian E.; Gonzalez Lebrero, Mariano C.; Estrin, Dario A.; Semelak, Jonathan A.
errShare
errSave
Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-07
err8
PREAI
errKadan, Amit; Ryczko, Kevin; Wildman, Andrew; Wang, Rodrigo; Roitberg, Adrian; Yamazaki, Takeshi
errShare
errSave
The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, 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.
errShare
errSave
Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-06-14
err10
errOAAI
errKearney, 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.
errShare
errSave
First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival
errJCI INSIGHT
IF6.1
err2023-04-25
err2
errOAAI
errGuijarro, 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
errShare
errSave
Discovery of a first-in-class multifunctional TYMS non-classical antifolate inhibitors with potent in vivo activity that prolongs survival
errCANCER RESEARCH
IF16.6
err2023-04-04
err0
PREAI
errDib, 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
errShare
errSave
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-01-11
err5
PREAI
errPedron, Federico N.; Messias, Andresa; Zeida, Ari; Roitberg, Adrian E.; Estrin, Dario A.
errShare
errSave
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad
errACS CHEMICAL NEUROSCIENCE
IF3.9
err2022-12-23
err10
PREAI
errGuzman-Ocampo, Dulce C.; Aguayo-Ortiz, Rodrigo; Velasco-Bolom, Jose-Luis; Gupta, Pancham Lal; Roitberg, Adrian E.; Dominguez, Laura
errShare
errSave
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-09-16
err32
errOAAI
errLiu, Zhen; Zubatiuk, Tetiana; Roitberg, Adrian; Isayev, Olexandr
errShare
errSave
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-08-31
err4
PREAI
errTracy, Dustin A.; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Roitberg, Adrian E.
errShare
errSave
Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships
errCHEMMEDCHEM
IF3.4
err2022-05-23
err1
errOAAI
errGhilardi, 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.
errShare
errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
M
Mark A. Ratner
H-index: 140 · Papers: 1.3K
J
J. Andrew McCammon
H-index: 134 · Papers: 1.1K
D
David A. Case
H-index: 107 · Papers: 518
T
Todd B. Marder
H-index: 106 · Papers: 1.4K
P
Paul D. Adams
H-index: 99 · Papers: 578
View more