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Esteban Vöhringer-Martinez
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2020 – today
- 2024
- [j12]Luis Macaya, Duván González, Esteban Vöhringer-Martinez
:
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. J. Chem. Inf. Model. 64(8): 3269-3277 (2024) - 2023
- [j11]Aharon Gomez
, Tobias J. Erb
, Helmut Grubmüller
, Esteban Vöhringer-Martinez
:
Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation. J. Chem. Inf. Model. 63(24): 7807-7815 (2023) - 2022
- [j10]Duván González, Luis Macaya, Carlos Castillo-Orellana
, Toon Verstraelen
, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
:
Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. J. Chem. Inf. Model. 62(17): 4162-4174 (2022) - 2021
- [j9]Toon Verstraelen
, William Adams
, Leila Pujal
, Alireza Tehrani, Braden D. Kelly
, Luis Macaya, Fanwang Meng, Michael Richer, Raymundo Hernández-Esparza
, Xiaotian Derrick Yang, Matthew Chan, Taewon David Kim, Maarten Cools-Ceuppens
, Valerii Chuiko, Esteban Vöhringer-Martinez
, Paul W. Ayers
, Farnaz Heidar-Zadeh
:
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files. J. Comput. Chem. 42(6): 458-464 (2021) - [j8]Duván González, Luis Macaya, Esteban Vöhringer-Martinez
:
Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. J. Chem. Inf. Model. 61(9): 4462-4474 (2021) - 2020
- [j7]Maximiliano Riquelme, Esteban Vöhringer-Martinez
:
SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges. J. Comput. Aided Mol. Des. 34(4): 327-334 (2020) - [j6]Oscar A. Douglas-Gallardo
, Ian Shepherd, Simon J. Bennie, Kara E. Ranaghan, Adrian J. Mulholland
, Esteban Vöhringer-Martinez
:
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approach. J. Comput. Chem. 41(24): 2151-2157 (2020)
2010 – 2019
- 2019
- [j5]Oscar A. Douglas-Gallardo
, David Adrian Saez, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
:
Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions. J. Comput. Chem. 40(13): 1401-1413 (2019) - 2018
- [j4]Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez
:
Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. J. Comput. Chem. 39(22): 1728-1737 (2018) - [j3]Maximiliano Riquelme, Alejandro Lara, David L. Mobley
, Toon Verstraelen
, Adelio R. Matamala, Esteban Vöhringer-Martinez
:
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. J. Chem. Inf. Model. 58(9): 1779-1797 (2018) - 2015
- [j2]David Adrian Saez, Esteban Vöhringer-Martinez:
A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation. J. Comput. Aided Mol. Des. 29(10): 951-961 (2015) - 2010
- [j1]Esteban Vöhringer-Martinez, Alejandro Toro-Labbé
:
The role of water in the proton transfer reaction mechanism in tryptophan. J. Comput. Chem. 31(14): 2642-2649 (2010)
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last updated on 2024-05-19 00:07 CEST by the dblp team
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