The inherent antigen cross-reactivity of the T cell receptor (TCR) is balanced by high
specificity. Surprisingly, TCR specificity often manifests in ways not easily interpreted from …

Drug efficacy often correlates better with dissociation kinetics than binding affinity alone. To
study binding kinetics computationally, it is necessary to identify all of the possible ligand …

Studying the kinetics of long-timescale rare events is a fundamental challenge in molecular
simulation. To address this problem, we propose an integration of two different rare-event …

While transcription factors have been generally perceived as “undruggable,” an exception is
the HIF‐2 hypoxia‐inducible transcription factor, which contains an internal cavity that is …

HIF-1α is a primary regulator in the adaptation of cancer cells to hypoxia. The aim was to find
out new inhibitors of the HIF-1α. A molecular dynamic (MD) simulation performed on HIF-1α …

It is well-known that membrane deformation and water pores contribute to the spontaneous
translocation of arginine-rich cell-penetrating peptides (CPPs). We confirm this through the …

G protein-coupled receptors (GPCRs) and G proteins transmit signals from hormones and
neurotransmitters across cell membranes, initiating downstream signaling and modulating …

The “lipid raft” hypothesis proposes that cell membranes contain distinct domains of varying
lipid compositions, where “rafts” of ordered lipids and cholesterol coexist with disordered …

Molecular dynamics (MD) simulations are powerful tools for studying the dynamic behavior
of molecular systems at the atomic level. MD simulations provide insights into the structural …

Using normalizing flows and reweighting, Boltzmann Generators enable equilibrium
sampling from a Boltzmann distribution, defined by an energy function and thermodynamic …