J. Marti

Well-tempered metadynamics calculations of free energy surfaces of benzothiadiazine derivatives in aqueous solution

The paper uses computational simulations to calculate free energy surfaces of benzothiadiazine derivatives in aqueous solution, identifying stable conformations and transition states.

Molecular Dynamics simulation of NRAS-Q61 oncogenes and new strategies for in silico drug design

This paper uses molecular dynamics simulations to classify NRAS-Q61 mutations and proposes an in silico drug design strategy for targeting them.

Discovering and targeting dynamic drugging pocketsof the oncogene KRAS-G12D

This study identifies two new druggable pockets on KRAS-G12D using molecular dynamics simulations and designs an inhibitor that targets the KRAS-G12D-GDP-Mg2+ complex without affecting wild-type KRAS.

In silico drug design of benzothiadiazine derivatives interactingwith bilayer cell membranes

This study investigates how benzothiadiazine derivatives interact with cell membranes using molecular dynamics simulations, finding strong interface affinity and varied solvation characteristics.

Considerable escape of SARS-CoV-2 variant Omicron to antibody neutralization

This study shows that the Omicron variant of SARS-CoV-2 is resistant to most monoclonal antibodies and vaccine-induced antibodies, with reduced neutralization compared to Delta.

Structure of benzothiadiazine at zwitterionic phospholipid cell membranes

This study investigates benzothiadiazine interactions with zwitterionic phospholipid membranes using molecular dynamics simulations to understand its behavior and binding mechanisms.

Predicting the Conformational Variability of Oncogenic GTP-bound G12D Mutated KRas-4B Proteins at Cell Membranes

The paper develops a computational framework using Molecular Dynamics and Metadynamics to predict conformational variability of G12D mutated KRas-4B proteins at cell membranes, identifying druggable pockets for inhibitor design.

Long-lasting salt bridges provide the anchoring mechanism of oncogenic KRas-4B at cell membranes

The paper identifies a long-lasting salt bridge as the key mechanism anchoring oncogenic KRas-4B to cell membranes through all-atom simulations.