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Roitberg, Adrian E.
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1

Assessment of Embedding Schemes in a Hybrid Machine Learnin..:

Grassano, Juan S. ; Pickering, Ignacio ; Roitberg, Adrian E....
Journal of Chemical Information and Modeling.  64 (2024)  10 - p. 4047-4058 , 2024
Link: https://doi.org/10.1021/..
 
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2

Novel Lennard-Jones Parameters for Cysteine and Selenocyste..:

Pedron, Federico N. ; Messias, Andresa ; Zeida, Ari..
Journal of Chemical Information and Modeling.  63 (2023)  2 - p. 595-604 , 2023
Link: https://doi.org/10.1021/..
 
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3

Development and Evaluation of Geometry Optimization Algorit..:

Hao, Dongxiao ; He, Xibing ; Roitberg, Adrian E...
Journal of Chemical Theory and Computation.  18 (2022)  2 - p. 978-991 , 2022
Link: https://doi.org/10.1021/..
 
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4

Elucidating the Protonation State of the γ-Secretase Cataly..:

Guzmán-Ocampo, Dulce C. ; Aguayo-Ortiz, Rodrigo ; Velasco-Bolom, José-Luis...
ACS Chemical Neuroscience.  14 (2022)  2 - p. 261-269 , 2022
Link: https://doi.org/10.1021/..
 
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5

Anticancer Agents Derived from Cyclic Thiosulfonates: Struc..:

Ghilardi, Amanda F. ; Yaaghubi, Elham ; Ferreira, Renan B....
ChemMedChem.  17 (2022)  14 - p. , 2022
Link: https://doi.org/10.1002/..
 
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6

Adiabatic Excited-State Molecular Dynamics with an Explicit..:

Tracy, Dustin A. ; Fernandez-Alberti, Sebastian ; Tretiak, Sergei.
Journal of Chemical Theory and Computation.  18 (2022)  9 - p. 5213-5220 , 2022
Link: https://doi.org/10.1021/..
 
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7

pH Effects and Cooperativity among Key Titratable Residues ..:

Gupta, Pancham Lal ; Smith, Justin S. ; Roitberg, Adrian E.
The Journal of Physical Chemistry B.  125 (2021)  32 - p. 9168-9185 , 2021
Link: https://doi.org/10.1021/..
 
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8

The density-of-States and equilibrium charge dynamics of re..:

Bueno, Paulo Roberto ; Cruzeiro, Vinícius Wilian D. ; Roitberg, Adrian E..
Electrochimica Acta.  387 (2021)  - p. 138410 , 2021
Link: https://doi.org/10.1016/..
 
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9

Steered molecular dynamic simulations reveal Marfan syndrom..:

Haller, Stephen J. ; Roitberg, Adrian E. ; Dudley, Andrew T.
Scientific Reports.  10 (2020)  1 - p. , 2020
Link: https://doi.org/10.1038/..
 
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10

Unraveling Direct and Indirect Energy Transfer Pathways in ..:

Aguilera, Maria Camila ; Roitberg, Adrian E. ; Kleiman, Valeria D...
The Journal of Physical Chemistry C.  124 (2020)  41 - p. 22383-22391 , 2020
Link: https://doi.org/10.1021/..
 
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11

TorchANI: A Free and Open Source PyTorch-Based Deep Learnin..:

Gao, Xiang ; Ramezanghorbani, Farhad ; Isayev, Olexandr..
Journal of Chemical Information and Modeling.  60 (2020)  7 - p. 3408-3415 , 2020
Link: https://doi.org/10.1021/..
 
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12

Non-adiabatic Excited-State Molecular Dynamics: Theory and ..:

Nelson, Tammie R. ; White, Alexander J. ; Bjorgaard, Josiah A....
Chemical Reviews.  120 (2020)  4 - p. 2215-2287 , 2020
Link: https://doi.org/10.1021/..
 
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13

NEXMD Software Package for Nonadiabatic Excited State Molec..:

Malone, Walter ; Nebgen, Benjamin ; White, Alexander...
Journal of Chemical Theory and Computation.  16 (2020)  9 - p. 5771-5783 , 2020
Link: https://doi.org/10.1021/..
 
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14

Exploring the concerted mechanistic pathway for HIV-1 PR—su..:

Sanusi, Zainab K. ; Lawal, Monsurat M. ; Gupta, Pancham Lal....
Journal of Biomolecular Structure and Dynamics.  40 (2020)  4 - p. 1736-1747 , 2020
Link: https://doi.org/10.1080/..
 
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15

Retraction of "Rationalizing the pH–Activity Response of Es..:

Gupta, Pancham Lal ; Roitberg, Adrian E.
The Journal of Physical Chemistry B.  124 (2020)  24 - p. 5091-5091 , 2020
Link: https://doi.org/10.1021/..
 
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