Perspective: Advances, challenges, and insight for predictive coarse-grained models
WG Noid - The Journal of Physical Chemistry B, 2023 - ACS Publications
By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …
computational and conceptual advantages for studying soft materials. In particular, bottom …
Bridging molecular docking to molecular dynamics in exploring ligand-protein recognition process: An overview
V Salmaso, S Moro - Frontiers in pharmacology, 2018 - frontiersin.org
Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …
1980s. Given the low computational resources of the time, the first molecular modeling …
How to enter a bacterium: bacterial porins and the permeation of antibiotics
JD Prajapati, U Kleinekathöfer… - Chemical …, 2021 - ACS Publications
Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …
century, infectious diseases have remained a leading cause of death. More specifically …
Role of molecular dynamics and related methods in drug discovery
Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
Machine learning coarse-grained potentials of protein thermodynamics
A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …
solution of which is critical to the interpretation of the structure-function relationships that …
Isolation of a structural mechanism for uncoupling T cell receptor signaling from peptide-MHC binding
TCR-signaling strength generally correlates with peptide-MHC binding affinity; however,
exceptions exist. We find high-affinity, yet non-stimulatory, interactions occur with high …
exceptions exist. We find high-affinity, yet non-stimulatory, interactions occur with high …
Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2
Since the worldwide outbreak of the infectious disease COVID-19, several studies have
been published to understand the structural mechanism of the novel coronavirus SARS-CoV …
been published to understand the structural mechanism of the novel coronavirus SARS-CoV …
Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …
cell, where key processes such as selective transport of material and exchange of …
Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites
Understanding and controlling the interaction of graphene-based materials with cell
membranes is key to the development of graphene-enabled biomedical technologies and to …
membranes is key to the development of graphene-enabled biomedical technologies and to …