Molecular dynamics simulation for all

SA Hollingsworth, RO Dror - Neuron, 2018 - cell.com
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 …

Amino acid transporters revisited: New views in health and disease

P Kandasamy, G Gyimesi, Y Kanai… - Trends in biochemical …, 2018 - cell.com
Amino acid transporters (AATs) are membrane-bound transport proteins that mediate
transfer of amino acids into and out of cells or cellular organelles. AATs have diverse …

[HTML][HTML] A guide to in silico drug design

Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
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 …

Sugar transporters in plants: new insights and discoveries

BT Julius, KA Leach, TM Tran, RA Mertz… - Plant and Cell …, 2017 - academic.oup.com
Carbohydrate partitioning is the process of carbon assimilation and distribution from source
tissues, such as leaves, to sink tissues, such as stems, roots and seeds. Sucrose, the …

Biophysical experiments and biomolecular simulations: A perfect match?

S Bottaro, K Lindorff-Larsen - Science, 2018 - science.org
A fundamental challenge in biological research is achieving an atomic-level description and
mechanistic understanding of the function of biomolecules. Techniques for biomolecular …

SWEET 11 and 15 as key players in seed filling in rice

J Yang, D Luo, B Yang, WB Frommer… - New Phytologist, 2018 - Wiley Online Library
Despite the relevance of seed‐filling mechanisms for crop yield, we still have only a
rudimentary understanding of the transport processes that supply the caryopsis with sugars …

Targeting SLC transporters: small molecules as modulators and therapeutic opportunities

A Schlessinger, N Zatorski, K Hutchinson… - Trends in Biochemical …, 2023 - cell.com
Solute carrier (SLCs) transporters mediate the transport of a broad range of solutes across
biological membranes. Dysregulation of SLCs has been associated with various …

Structure, evolution and diverse physiological roles of SWEET sugar transporters in plants

GS Jeena, S Kumar, RK Shukla - Plant molecular biology, 2019 - Springer
Key message Present review describes the structure, evolution, transport mechanism and
physiological functions of SWEETs. Their application using TALENs and CRISPR/CAS9 …

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 …