Molecular dynamics simulation for all
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
Structures and general transport mechanisms by the major facilitator superfamily (MFS)
The major facilitator superfamily (MFS) is the largest known superfamily of secondary active
transporters. MFS transporters are responsible for transporting a broad spectrum of …
transporters. MFS transporters are responsible for transporting a broad spectrum of …
Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …
composition and structure, functional over a wide range of time scales, and characterized by …
Targeting SLC transporters: small molecules as modulators and therapeutic opportunities
Solute carrier (SLCs) transporters mediate the transport of a broad range of solutes across
biological membranes. Dysregulation of SLCs has been associated with various …
biological membranes. Dysregulation of SLCs has been associated with various …
Large-Scale Conformational Changes and Protein Function: Breaking the in silico Barrier
L Orellana - Frontiers in molecular biosciences, 2019 - frontiersin.org
Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …
function at the cell and organism scale, but have been elusive both experimentally and …
Atomistic simulations of membrane ion channel conduction, gating, and modulation
Membrane ion channels are the fundamental electrical components in the nervous system.
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Recent developments in X-ray crystallography and cryo-EM microscopy have revealed what …
Is the functional response of a receptor determined by the thermodynamics of ligand binding?
For an effective drug, strong binding to the target protein is a prerequisite, but it is not
enough. To produce a particular functional response, drugs need to either block the proteins' …
enough. To produce a particular functional response, drugs need to either block the proteins' …
The mechanisms of action of cationic antimicrobial peptides refined by novel concepts from biophysical investigations
C Aisenbrey, A Marquette, B Bechinger - Antimicrobial Peptides: Basics …, 2019 - Springer
Even 30 years after the discovery of magainins, biophysical and structural investigations on
how these peptides interact with membranes can still bear surprises and add new …
how these peptides interact with membranes can still bear surprises and add new …
Reconstructing the transport cycle in the sugar porter superfamily using coevolution-powered machine learning
D Mitrovic, SE McComas, C Alleva, M Bonaccorsi… - Elife, 2023 - elifesciences.org
Sugar porters (SPs) represent the largest group of secondary-active transporters. Some
members, such as the glucose transporters (GLUTs), are well known for their role in …
members, such as the glucose transporters (GLUTs), are well known for their role in …
Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling
G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …
signalling states, to which intracellular binding partners can bind. Extracellular binding of …