Jean‐Philip Piquemal

The paper improves binding free energy calculations by enabling accurate water reorganization through enhanced sampling methods.

The paper uses AMOEBA polarizable MD simulations to study guanine quadruplexes in c-kit1 and HIV-1 LTR-III, identifying structural motifs and druggable pockets.

This study uses high-resolution simulations to show how pH and ionic conditions affect the structural dynamics and plasticity of STMV capsids and nucleocapsids.

This study uses high-resolution molecular dynamics simulations to analyze PKM1 and PKM2 structural dynamics, revealing new cryptic pockets for antitumoral drug design.

The paper uses molecular dynamics simulations to analyze water-glycan interactions in SARS-CoV-2 spike protein states, revealing structural and dynamic differences that impact immune evasion.

This paper uses molecular dynamics to show that BABAP derivatives induce sequence-selective DNA kinks, mimicking DNA-bound Cre recombinase structures.