Чланци са овлашћеним јавним приступом - Adrian RoitbergСазнајте више
Није доступно нигде: 10
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
TR Nelson, AJ White, JA Bjorgaard, AE Sifain, Y Zhang, B Nebgen, ...
Chemical reviews 120 (4), 2215-2287, 2020
Овлашћења: US Department of Energy, Government of Argentina
A coupled ionization-conformational equilibrium is required to understand the properties of ionizable residues in the hydrophobic interior of staphylococcal nuclease
J Liu, J Swails, JZH Zhang, X He, AE Roitberg
Journal of the American Chemical Society 140 (5), 1639-1648, 2018
Овлашћења: US National Science Foundation, National Natural Science Foundation of China
Trypanosoma Cruzi Trans-Sialidase as a Drug Target Against Chagas Disease (American Trypanosomiasis)
BR Miller III, AE Roitberg
Future medicinal chemistry 5 (15), 1889-1900, 2013
Овлашћења: US National Institutes of Health
Probing the structures of solvent-complexed ions formed in electrospray ionization using cryogenic infrared photodissociation spectroscopy
MR Bell, VWD Cruzeiro, AP Cismesia, LF Tesler, AE Roitberg, NC Polfer
The Journal of Physical Chemistry A 122 (37), 7427-7436, 2018
Овлашћења: US National Science Foundation, US National Institutes of Health
pH-dependent conformational changes due to ionizable residues in a hydrophobic protein interior: The study of L25K and L125K variants of SNase
A Sarkar, PL Gupta, AE Roitberg
The Journal of Physical Chemistry B 123 (27), 5742-5754, 2019
Овлашћења: US National Science Foundation
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1–3 mutant
A Oliveira, A Allegri, A Bidon-Chanal, M Knipp, AE Roitberg, S Abbruzzetti, ...
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1834 (9), 1711-1721, 2013
Овлашћења: Government of Spain, Government of Italy
pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNase
A Sarkar, AE Roitberg
The Journal of Physical Chemistry B 124 (49), 11072-11080, 2020
Овлашћења: US National Science Foundation
Novel lennard-jones parameters for cysteine and selenocysteine in the AMBER force field
FN Pedron, A Messias, A Zeida, AE Roitberg, DA Estrin
Journal of Chemical Information and Modeling 63 (2), 595-604, 2023
Овлашћења: Government of Argentina
Adiabatic excited-state molecular dynamics with an explicit solvent: NEXMD-SANDER implementation
DA Tracy, S Fernandez-Alberti, S Tretiak, AE Roitberg
Journal of chemical theory and computation 18 (9), 5213-5220, 2022
Овлашћења: US Department of Energy, Government of Argentina
pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide Transformylase
PL Gupta, JS Smith, AE Roitberg
J. Phys. Chem. B, 2021
Овлашћења: US National Science Foundation
Доступно негде: 83
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
JS Smith, O Isayev, AE Roitberg
Chemical science 8 (4), 3192-3203, 2017
Овлашћења: US National Science Foundation, US Department of Energy, US Department of …
Less is more: Sampling chemical space with active learning
JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg
The Journal of chemical physics 148 (24), 2018
Овлашћења: US National Science Foundation, US Department of Energy, US Department of …
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
Овлашћења: US National Science Foundation, US Department of Defense, US National …
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ...
Nature Communications 10, 2903, 2019
Овлашћења: US National Science Foundation, US Department of Energy, US Department of …
AmberTools
DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ...
Journal of chemical information and modeling 63 (20), 6183-6191, 2023
Овлашћења: US National Science Foundation, US National Institutes of Health, National …
GPU-accelerated molecular dynamics and free energy methods in Amber18: performance enhancements and new features
TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand, TJ Giese, ...
Journal of chemical information and modeling 58 (10), 2043-2050, 2018
Овлашћења: US National Science Foundation, US National Institutes of Health
Extending the applicability of the ANI deep learning molecular potential to sulfur and halogens
C Devereux, JS Smith, KK Huddleston, K Barros, R Zubatyuk, O Isayev, ...
Journal of chemical theory and computation 16 (7), 4192-4202, 2020
Овлашћења: US National Science Foundation, US Department of Energy
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules
JS Smith, O Isayev, AE Roitberg
Scientific data 4 (1), 1-8, 2017
Овлашћења: US National Science Foundation, US Department of Energy, US Department of …
TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials
X Gao, F Ramezanghorbani, O Isayev, J Smith, A Roitberg
ChemRxiv, 2020
Овлашћења: US National Science Foundation, US Department of Energy
Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials
T Nelson, S Fernandez-Alberti, AE Roitberg, S Tretiak
Accounts of chemical research 47 (4), 1155-1164, 2014
Овлашћења: Government of Argentina
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