Publikationen von Vytautas Gapsys
Alle Typen
Zeitschriftenartikel (45)
1.
Zeitschriftenartikel
21 (8), S. 4095 - 4106 (2025)
Improving pKa Predictions with Reparameterized Force Fields and Free Energy Calculations. Journal of Chemical Theory and Computation 2.
Zeitschriftenartikel
21 (8), S. 4095 - 4106 (2025)
Improving pKa Predictions with Reparameterized Force Fields and Free Energy Calculations. Journal of Chemical Theory and Computation 3.
Zeitschriftenartikel
45 (17), S. 1444 - 1455 (2024)
Resolving coupled pH titrations using alchemical free energy calculations. Journal of Computational Chemistry 4.
Zeitschriftenartikel
64 (13), S. 5063 - 5076 (2024)
Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions. Journal of Chemical Information and Modeling 5.
Zeitschriftenartikel
20 (2), S. 914 - 925 (2024)
Guidelines for Free-Energy Calculations Involving Charge Changes. Journal of Chemical Theory and Computation 6.
Zeitschriftenartikel
19 (21), S. 7833 - 7845 (2023)
Accurately Predicting Protein pKa Values Using Nonequilibrium Alchemy. Journal of Chemical Theory and Computation 7.
Zeitschriftenartikel
19 (11), S. 3251 - 3275 (2023)
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of Chemical Theory and Computation 8.
Zeitschriftenartikel
6, 82 (2023)
Automated relative binding free energy calculations from SMILES to ΔΔG. Communications Chemistry 9.
Zeitschriftenartikel
13 (1), e1622 (2023)
Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case. Wiley Interdisciplinary Reviews: Computational Molecular Science 10.
Zeitschriftenartikel
18 (10), S. 6259 - 6270 (2022)
Chemical Space Exploration with Active Learning and Alchemical Free Energies. Journal of Chemical Theory and Computation 11.
Zeitschriftenartikel
62 (7), S. 1691 - 1711 (2022)
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. Journal of Chemical Information and Modeling 12.
Zeitschriftenartikel
62 (5), S. 1172 - 1177 (2022)
Pre-exascale computing of protein-ligand binding free energies with open source software for drug design. Journal of Chemical Information and Modeling 13.
Zeitschriftenartikel
65 (3), S. 2548 - 2557 (2022)
Repositioning food and drug administration-approved drugs for inhibiting Biliverdin IXβ reductase B as a novel thrombocytopenia therapeutic target. Journal of Medicinal Chemistry 14.
Zeitschriftenartikel
12, S. 13958 - 13971 (2021)
Alchemical absolute protein-ligand binding free energies for drug design. Chemical Science 15.
Zeitschriftenartikel
4, 61 (2021)
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches. Communications Chemistry 16.
Zeitschriftenartikel
125 (17), S. 4241 - 4261 (2021)
Challenges encountered applying equilibrium and nonequilibrium binding free energy calculations. Journal of Physical Chemistry B 17.
Zeitschriftenartikel
12 (12), S. 3195 - 3201 (2021)
One plus one makes three: Triangular coupling of correlated amino acid mutations. Journal of Physical Chemistry Letters 18.
Zeitschriftenartikel
35 (1), S. 49 - 61 (2021)
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. Journal of Computer-Aided Molecular Design 19.
Zeitschriftenartikel
9, e57589 (2020)
On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size. eLife 20.
Zeitschriftenartikel
17, 13 (2020)
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors. Retrovirology