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Galvelis, Raimondas
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1

Enhancing Protein–Ligand Binding Affinity Predictions Using..:

Sabanés Zariquiey, Francesc ; Galvelis, Raimondas ; Gallicchio, Emilio...
Journal of Chemical Information and Modeling.  64 (2024)  5 - p. 1481-1485 , 2024
Link: https://doi.org/10.1021/..
 
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2

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecul..:

Pelaez, Raul P. ; Simeon, Guillem ; Galvelis, Raimondas...
Journal of Chemical Theory and Computation.  20 (2024)  10 - p. 4076-4087 , 2024
Link: https://doi.org/10.1021/..
 
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3

NNP/MM: Accelerating Molecular Dynamics Simulations with Ma..:

Galvelis, Raimondas ; Varela-Rial, Alejandro ; Doerr, Stefan...
Journal of Chemical Information and Modeling.  63 (2023)  18 - p. 5701-5708 , 2023
Link: https://doi.org/10.1021/..
 
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4

OpenMM 8: Molecular Dynamics Simulation with Machine Learni..:

Eastman, Peter ; Galvelis, Raimondas ; Peláez, Raúl P....
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 109-116 , 2023
Link: https://doi.org/10.1021/..
 
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5

SPICE, A Dataset of Drug-like Molecules and Peptides for Tr..:

Eastman, Peter ; Behara, Pavan Kumar ; Dotson, David L....
Scientific Data.  10 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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6

PSI4 1.4: Open-source software for high-throughput quantum ..:

Smith, Daniel G. A. ; Burns, Lori A. ; Simmonett, Andrew C....
The Journal of Chemical Physics.  152 (2020)  18 - p. , 2020
Link: https://doi.org/10.1063/..
 
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7

A Scalable Molecular Force Field Parameterization Method Ba..:

Galvelis, Raimondas ; Doerr, Stefan ; Damas, João M...
Journal of Chemical Information and Modeling.  59 (2019)  8 - p. 3485-3493 , 2019
Link: https://doi.org/10.1021/..
 
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8

Neural Network and Nearest Neighbor Algorithms for Enhancin..:

Galvelis, Raimondas ; Sugita, Yuji
Journal of Chemical Theory and Computation.  13 (2017)  6 - p. 2489-2500 , 2017
Link: https://doi.org/10.1021/..
 
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9

Enhanced Conformational Sampling of N-Glycans in Solution w..:

Galvelis, Raimondas ; Re, Suyong ; Sugita, Yuji
Journal of Chemical Theory and Computation.  13 (2017)  5 - p. 1934-1942 , 2017
Link: https://doi.org/10.1021/..
 
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10

Coarse graining of force fields for metal–organic framework:

Dürholt, Johannes P. ; Galvelis, Raimondas ; Schmid, Rochus
Dalton Transactions.  45 (2016)  10 - p. 4370-4379 , 2016
Link: https://doi.org/10.1039/..
 
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11

Replica State Exchange Metadynamics for Improving the Conve..:

Galvelis, Raimondas ; Sugita, Yuji
Journal of Computational Chemistry.  37 (2016)  6 - p. , 2016
Link: https://doi.org/10.1002/..
 
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12

Replica state exchange metadynamics for improving the conve..:

Galvelis, Raimondas ; Sugita, Yuji
Journal of Computational Chemistry.  36 (2015)  19 - p. 1446-1455 , 2015
Link: https://doi.org/10.1002/..
 
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13

Impact of functionalized linkers on the energy landscape of..:

Galvelis, Raimondas ; Slater, Ben ; Chaudret, Robin...
CrystEngComm.  15 (2013)  45 - p. 9603 , 2013
Link: https://doi.org/10.1039/..
 
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14

Prediction on the existence and chemical stability of cupro..:

Walsh, Aron ; Catlow, C. Richard A. ; Galvelis, Raimondas...
Chemical Science.  3 (2012)  8 - p. 2565 , 2012
Link: https://doi.org/10.1039/..
 
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15

Flexibility and swing effect on the adsorption of energy-re..:

Fairen-Jimenez, David ; Galvelis, Raimondas ; Torrisi, Antonio...
Dalton Transactions.  41 (2012)  35 - p. 10752 , 2012
Link: https://doi.org/10.1039/..
 
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