Computational modeling of realistic cell membranes
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …
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 …
In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
Recent outbreak of Coronavirus disease (COVID-19) pandemic around the world is
associated with 'severe acute respiratory syndrome'(SARS-CoV2) in humans. SARS-CoV2 …
associated with 'severe acute respiratory syndrome'(SARS-CoV2) in humans. SARS-CoV2 …
Structural basis for directional chitin biosynthesis
W Chen, P Cao, Y Liu, A Yu, D Wang, L Chen… - Nature, 2022 - nature.com
Chitin, the most abundant aminopolysaccharide in nature, is an extracellular polymer
consisting of N-acetylglucosamine (GlcNAc) units. The key reactions of chitin biosynthesis …
consisting of N-acetylglucosamine (GlcNAc) units. The key reactions of chitin biosynthesis …
CHARMM‐GUI Membrane Builder toward realistic biological membrane simulations
CHARMM‐GUI Membrane Builder, http://www. charmm‐gui. org/input/membrane, is a web‐
based user interface designed to interactively build all‐atom protein/membrane or …
based user interface designed to interactively build all‐atom protein/membrane or …
Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations
TA Wassenaar, HI Ingólfsson… - Journal of chemical …, 2015 - ACS Publications
For simulations of membranes and membrane proteins, the generation of the lipid bilayer is
a critical step in the setup of the system. Membranes comprising multiple components pose …
a critical step in the setup of the system. Membranes comprising multiple components pose …
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Motivation: Molecular simulation has historically been a low-throughput technique, but faster
computers and increasing amounts of genomic and structural data are changing this by …
computers and increasing amounts of genomic and structural data are changing this by …
The opening dynamics of the lateral gate regulates the activity of rhomboid proteases
C Bohg, C Öster, B Türkaydin, M Lisurek… - Science …, 2023 - science.org
Rhomboid proteases hydrolyze substrate helices within the lipid bilayer to release soluble
domains from the membrane. Here, we investigate the mechanism of activity regulation for …
domains from the membrane. Here, we investigate the mechanism of activity regulation for …
CG2AT2: an enhanced fragment-based approach for serial multi-scale molecular dynamics simulations
ON Vickery, PJ Stansfeld - Journal of chemical theory and …, 2021 - ACS Publications
Coarse-grained molecular dynamics provides a means for simulating the assembly and
interactions of macromolecular complexes at a reduced level of representation, thereby …
interactions of macromolecular complexes at a reduced level of representation, thereby …
Structural insights into the process of GPCR-G protein complex formation
The crystal structure of the β2-adrenergic receptor (β2AR) bound to the G protein adenylyl
cyclase stimulatory G protein (Gs) captured the complex in a nucleotide-free state (β2AR-Gs …
cyclase stimulatory G protein (Gs) captured the complex in a nucleotide-free state (β2AR-Gs …