Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we briefly …

Alchemical free energy calculations are an increasingly important modern simulation
technique to calculate free energy changes on binding or solvation. Contemporary molecular …

… Guilherme Duarte Ramos Matos Guilherme Duarte Ramos Matos … Guilherme Duarte
Ramos Matos - Department of Chemistry, University of California, Irvine, California 92697, United …

Structure-based methods that employ principles of de novo design can be used to construct
small organic molecules from scratch using pre-existing fragment libraries to sample …

… Gustavo duarte ramos Matos e anelise carvalho Pulschen contribuíram na concepção e
planejamento do projeto de pesquisa; na obtenção e análise e interpretação dos dados; na …

… Gustavo Duarte Ramos Matos; Gustavo Duarte Ramos Matos … Tatiana Strava Corrêa,
Gustavo Duarte Ramos Matos, Marcos Segura, Carlos Henrique dos Anjos; Second-Line …

Background: Solubility is a physical property of high importance to the pharmaceutical industry,
the prediction of which for potential drugs has so far been a hard task. We attempted to …

In this study, we performed computational simulations to extend the behavior knowledge
over molecular systems composed by amylose oligomers, three fatty acids often found in …

… SOUSA, Anelisa Granato de; MATOS, Guilherme Duarte Ramos. Design de novo dirigido
por descritores quimioinformáticos em receptores de serotonina 5-HT2A 5-HT6 e 5-HT7: é …

The High Luminosity Large Hadron Collider (HL-LHC) is the new flagship project of CERN.
First endorsed in 2013 and approved in 2016, HL-LHC is an upgrade of the accelerator …