Bruno A C Horta

11PUBLICATIONS
14CO-AUTHORS
Statistical mechanics in chemistryCharacterisation of biological macromoleculesModelling and simulationBiomolecular modelling and designComputational chemistry
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Publications (11)

|Jan 12, 2023
gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration.

Yan M H Gonçalves, Bruno A C Horta

|Jan 21, 2022
Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones.

Iris S Teixeira, André B Farias, Bruno A C Horta

|Apr 05, 2021
pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules.

Mayk C Ramos, Patrick K Quoika, Vitor A C Horta

|Jan 27, 2021
Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field.

Mayk C Ramos, Bruno A C Horta

|Nov 24, 2020
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes.

Marina P Oliveira, Maurice Andrey, Salomé R Rieder

|Nov 04, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies.

Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder

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Frequent Collaborators

3 joint publications

Philippe H Hünenberger

2 joint publications

Patrick F J Fuchs

1 joint publications

Viviane S de Paula

1 joint publications

Nicolas Taulier