Tripartite efflux pumps and the related type 1 secretion systems (T1SSs) in Gram-negative
organisms are diverse in function, energization, and structural organization. They form …

Antimicrobial resistance (AMR) has become a major problem in public health leading to an
estimated 4.95 million deaths in 2019. The selective pressure caused by the massive and …

Gram‐negative bacteria are intrinsically resistant against cytotoxic substances by means of
their outer membrane and a network of multidrug efflux systems, acting in synergy. Efflux …

Antibiotic resistance (AR) is a silent pandemic that kills millions worldwide. Although the
development of new therapeutic agents against antibiotic resistance is in urgent demand …

Roughly half of the drug overdose-related deaths in the United States are related to
synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor …

Constant pH molecular dynamics (MD) simulations sample protonation states on the fly
according to the conformational environment and user specified pH conditions; however, the …

Cell envelope plays a dual role in the life of bacteria by simultaneously protecting it from a
hostile environment and facilitating access to beneficial molecules. At the heart of this ability …

The biology of mycobacteria is dominated by a complex cell envelope of unique composition
and structure and of exceptionally low permeability. This cell envelope is the basis of many …

Permeability (P m) across biological membranes is of fundamental importance and a key
factor in drug absorption, distribution, and development. Although the majority of drugs will …

We present a GPU implementation of the continuous constant pH molecular dynamics
(CpHMD) based on the most recent generalized Born implicit-solvent model in the pmemd …