Adrian E Roitberg (A E Roitberg, Adrian Roitberg, Adrián E Roitberg)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 39

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry. B

ACS chemical neuroscience

This page only lists publications with an associated author ORCID identifier.

Publications

Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling 64 (10) (2024)
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling (2024)
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling 64 (10) (2024)
Federico N Pedron, Andresa Messias, Ari Zeida, Adrian E Roitberg, Dario Ariel Estrin
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. Journal of chemical information and modeling 63 (2) (2023)
David A Case, Hasan Metin Aktulga, Kellon Belfon, David S Cerutti, Gerardo Andrés Cisneros, Vinícius Wilian D Cruzeiro, Negin Forouzesh, Timothy J Giese, Andreas W Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet C Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R Machado, Hai Minh Nguyen, Kurt A O'Hearn, Alexey V Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E Cheatham, Daniel R Roe, Adrian E Roitberg, Carlos L Simmerling, Darrin M York, Maria C Nagan, Kenneth M Merz
AmberTools. Journal of chemical information and modeling (2023)
Sara E Kearney, Anghelo Josh Gangano, Daniel G Barrus, Kyle J Rehrauer, Terry-Elinor R Reid, Primali V Navaratne, Emily K Tracy, Adrian E Roitberg, Ion Ghiviriga, Christopher W Cunningham, Thomas F Gamage, Alexander J Grenning
Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity. Journal of the American Chemical Society (2023)
Federico N Pedron, Andresa Messias, Ari Zeida, Adrian E Roitberg, Dario Ariel Estrin
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. Journal of chemical information and modeling (2023)
Amit Kadan, Kevin Ryczko, Andrew Wildman, Rodrigo Wang, Adrian E Roitberg, Takeshi Yamazaki
Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning. Journal of chemical theory and computation (2023)
Federico N Pedron, Andresa Messias, Ari Zeida, Adrian E Roitberg, Dario Ariel Estrin
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. Journal of chemical information and modeling 63 (2) (2023)
Dongxiao Hao, Xibing He, Adrian E Roitberg, Shengli Zhang, Junmei Wang
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials. Journal of chemical theory and computation 18 (2) (2022)
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, Pancham Lal Gupta, Adrian E Roitberg, Laura Domínguez
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad. ACS chemical neuroscience 14 (2) (2022)
Amanda F Ghilardi, Elham Yaaghubi, Renan B Ferreira, Mary E Law, Yinuo Yang, Bradley J Davis, Christopher M Schilson, Ion Ghiviriga, Adrian E Roitberg, Brian K Law, Ronald K Castellano
Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships. ChemMedChem 17 (14) (2022)
Dustin A Tracy, Sebastian Fernandez-Alberti, Sergei Tretiak, Adrian E Roitberg
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation. Journal of chemical theory and computation 18 (9) (2022)
Subhadip De, Breanna M Tomiczek, Yinuo Yang, Kenneth Ko, Ion Ghiviriga, Adrian E Roitberg, Alexander J Grenning
Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces. Organic letters 24 (20) (2022)
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, Pancham Lal Gupta, Adrian E Roitberg, Laura Domínguez
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad. ACS chemical neuroscience 14 (2) (2022)
Zhen Liu, Tetiana Zubatiuk, Adrian E Roitberg, Oleksandr Isaev
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. Journal of chemical information and modeling 62 (22) (2022)
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, Pancham Lal Gupta, Adrian E Roitberg, Laura Domínguez
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad. ACS chemical neuroscience (2022)
Pancham Lal Gupta, Justin S Smith, Adrian E Roitberg
pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide Transformylase. The journal of physical chemistry. B 125 (32) (2021)
Xiang Gao, Farhad Ramezanghorbani, Oleksandr Isaev, Justin S Smith, Adrian E Roitberg
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. Journal of chemical information and modeling 60 (7) (2020)
Ankita Sarkar, Adrian E Roitberg
pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase. The journal of physical chemistry. B 124 (49) (2020)
Walter Malone, Benjamin Nebgen, Alexander White, Yu Zhang, Huajing Song, Josiah A Bjorgaard, Andrew E Sifain, Beatriz Rodriguez-Hernandez, Victor Manuel Freixas, Sebastian Fernandez-Alberti, Adrian E Roitberg, Tammie R Gibson, Sergei Tretiak
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations. Journal of chemical theory and computation 16 (9) (2020)
Tammie R Gibson, Alexander J White, Josiah A Bjorgaard, Andrew E Sifain, Yu Zhang, Benjamin Nebgen, Sebastian Fernandez-Alberti, Dmitry Mozyrsky, Adrian E Roitberg, Sergei Tretiak
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials. Chemical reviews 120 (4) (2020)
Vinícius Wilian D Cruzeiro, Gustavo Troiano Feliciano, Adrian E Roitberg
Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems. Journal of the American Chemical Society 142 (8) (2020)
Christian Devereux, Justin S Smith, Kate K Huddleston, Kipton Barros, Roman Zubatyuk, Oleksandr Isaev, Adrian E Roitberg
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens. Journal of chemical theory and computation 16 (7) (2020)
Delaram Ghoreishi, David S Cerutti, Zachary Fallon, Carlos L Simmerling, Adrian E Roitberg
Fast Implementation of the Nudged Elastic Band Method in AMBER. Journal of chemical theory and computation 15 (8) (2019)
Vinícius Wilian D Cruzeiro, Adrian E Roitberg
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular Dynamics. Journal of chemical theory and computation 15 (2) (2019)
Rodolfo M González Lebrero, Lucas A Defelipe, Carlos P Modenutti, Adrian E Roitberg, Nicolas A Batastini, Martín E Noguera, Javier Santos, Ernesto A Roman
Folding and Dynamics Are Strongly pH-Dependent in a Psychrophile Frataxin. The journal of physical chemistry. B 123 (36) (2019)
Ankita Sarkar, Pancham Lal Gupta, Adrian E Roitberg
pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNase. The journal of physical chemistry. B 123 (27) (2019)
Tai-Sung Lee, David S Cerutti, Dan Mermelstein, Charles Lin, Scott LeGrand, Timothy J Giese, Adrian E Roitberg, David A Case, Ross C Walker, Darrin M York
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. Journal of chemical information and modeling 58 (10) (2018)
Matthew R Bell, Vinícius Wilian D Cruzeiro, Adam P Cismesia, Larry F Tesler, Adrian E Roitberg, Nicolas C Polfer
Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy. The journal of physical chemistry. A 122 (37) (2018)
Benjamin Nebgen, Nicholas Lubbers, Justin S Smith, Andrew E Sifain, Andrey Lokhov, Oleksandr Isaev, Adrian E Roitberg, Kipton Barros, Sergei Tretiak
Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of chemical theory and computation 14 (9) (2018)
Jin-Feng Liu, Jason Swails, John Zenghui Zhang, Xiao He, Adrian E Roitberg
A Coupled Ionization-Conformational Equilibrium Is Required To Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease. Journal of the American Chemical Society 140 (5) (2018)
Andrew E Sifain, Nicholas Lubbers, Benjamin T Nebgen, Justin S Smith, Andrey Y Lokhov, Olexandr Isayev, Adrian E Roitberg, Kipton Barros, Sergei Tretiak
Discovering a Transferable Charge Assignment Model Using Machine Learning. The journal of physical chemistry letters 9 (16) (2018)
Vinícius Wilian D Cruzeiro, Marcos S Amaral, Adrian E Roitberg
Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation. The Journal of chemical physics 149 (7) (2018)
Andrew E Sifain, Josiah A Bjorgaard, Tammie R Gibson, Benjamin T Nebgen, Alexander J White, Brendan J Gifford, David W Gao, Oleg V Prezhdo, Sebastian Fernandez-Alberti, Adrian E Roitberg, Sergei Tretiak
Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software. Journal of chemical theory and computation 14 (8) (2018)
Justin S Smith, Oleksandr Isaev, Adrian E Roitberg
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chemical science 8 (4) (2017)
Juan I Blanco Capurro, Chad W Hopkins, Gustavo Pierdominici Sottile, Mariano C González Lebrero, Adrian E Roitberg, Marcelo A Marti
Theoretical Insights into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis. The journal of physical chemistry. B 121 (3) (2017)
Tammie R Gibson, Sebastian Fernandez-Alberti, Adrian E Roitberg, Sergei Tretiak
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores. The journal of physical chemistry letters 8 (13) (2017)
Avni Bhatt, Brian P Mahon, Vinícius Wilian D Cruzeiro, Benedetta Cornelio, Marie Laronze-Cochard, Mariangela Ceruso, Janos Sapi, Graham A Rance, Andrei N Khlobystov, Antonella Fontana, Adrian E Roitberg, Claudiu T Supuran, Robert McKenna
Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity. Chembiochem : a European journal of chemical biology 18 (2) (2016)