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Adrian E. Roitberg
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2020 – today
- 2024
- [j13]Juan S. Grassano
, Ignacio Pickering
, Adrian E. Roitberg
, Mariano C. González Lebrero
, Dario A. Estrin
, Jonathan Alexis Semelak
:
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. J. Chem. Inf. Model. 64(10): 4047-4058 (2024) - 2023
- [j12]Federico N. Pedron
, Andresa Messias
, Ari Zeida
, Adrian E. Roitberg
, Dario A. Estrin
:
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. J. Chem. Inf. Model. 63(2): 595-604 (2023) - [j11]David A. Case
, Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andrés Cisneros
, Vinícius Wilian D. Cruzeiro
, Negin Forouzesh, Timothy J. Giese
, Andreas W. Götz
, Holger Gohlke
, Saeed Izadi, Koushik Kasavajhala, Mehmet Cagri 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 M. 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 Simmerling
, Darrin M. York
, Maria C. Nagan
, Kenneth M. Merz Jr.
:
AmberTools. J. Chem. Inf. Model. 63(20): 6183-6191 (2023) - 2022
- [j10]Zhen Liu
, Tetiana Zubatiuk, Adrian E. Roitberg
, Olexandr Isayev
:
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. J. Chem. Inf. Model. 62(22): 5373-5382 (2022) - 2020
- [j9]Xiang Gao
, Farhad Ramezanghorbani
, Olexandr Isayev
, Justin S. Smith, Adrian E. Roitberg
:
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. J. Chem. Inf. Model. 60(7): 3408-3415 (2020)
2010 – 2019
- 2018
- [j8]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. J. Chem. Inf. Model. 58(10): 2043-2050 (2018) - [i2]Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg:
Less is more: sampling chemical space with active learning. CoRR abs/1801.09319 (2018) - 2017
- [i1]Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg:
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. CoRR abs/1708.04987 (2017) - 2014
- [j7]Chad W. Hopkins, Adrian E. Roitberg:
Fitting of Dihedral Terms in Classical Force Fields as an Analytic Linear Least-Squares Problem. J. Chem. Inf. Model. 54(7): 1978-1986 (2014) - [j6]José Rogério A. Silva
, Adrian E. Roitberg, Cláudio Nahum Alves
:
Catalytic Mechanism of L, D-Transpeptidase 2 from Mycobacterium tuberculosis Described by a Computational Approach: Insights for the Design of New Antibiotics Drugs. J. Chem. Inf. Model. 54(9): 2402-2410 (2014) - 2013
- [j5]Maria Ana Castro, Adrian E. Roitberg, Fabio D. Cukiernik:
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type. J. Comput. Chem. 34(15): 1283-1290 (2013) - 2012
- [j4]Benjamin P. Roberts, Gustavo de M. Seabra
, Adrian E. Roitberg, Kenneth M. Merz Jr.
, Erik Deumens, Juan Torras
, Samuel B. Trickey:
Comment on "a minimal implementation of the AMBER-GAUSSIAN interface for Ab Initio QM/MM-MD simulation". J. Comput. Chem. 33(19): 1643-1644 (2012) - [j3]Natali V. Di Russo, Dario A. Estrin
, Marcelo A. Marti
, Adrian E. Roitberg:
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4. PLoS Comput. Biol. 8(11) (2012)
2000 – 2009
- 2008
- [j2]Juan Torras, Gustavo de M. Seabra
, Erik Deumens, Samuel B. Trickey, Adrian E. Roitberg:
A versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Comput. Chem. 29(10): 1564-1573 (2008)
1990 – 1999
- 1998
- [j1]Mathieu Kemp, Vladimiro Mujica
, Adrian E. Roitberg, Mark A. Ratner:
Molecular Wire Interconnects: Chemical Structural Control, Resonant Tunneling and Length Dependence. VLSI Design 8(1-4): 65-74 (1998)
Coauthor Index
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last updated on 2024-06-19 21:55 CEST by the dblp team
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