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 …
Multifaceted computational modeling in glycoscience
S Perez, O Makshakova - Chemical Reviews, 2022 - ACS Publications
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
Glycolipids (such as glycoglycerolipids, glycosphingolipids, and
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
glycosylphosphatidylinositol) and lipoglycans (such as lipopolysaccharides (LPS) …
CHARMM-GUI Glycan Modeler for modeling and simulation of carbohydrates and glycoconjugates
Characterizing glycans and glycoconjugates in the context of three-dimensional structures is
important in understanding their biological roles and developing efficient therapeutic agents …
important in understanding their biological roles and developing efficient therapeutic agents …
Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities
L Casalino, C Seitz, J Lederhofer… - ACS Central …, 2022 - ACS Publications
Influenza virus has resurfaced recently from inactivity during the early stages of the COVID-
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
19 pandemic, raising serious concerns about the nature and magnitude of future epidemics …
Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
F Grünewald, R Alessandri, PC Kroon… - Nature …, 2022 - nature.com
Molecular dynamics simulations play an increasingly important role in the rational design of
(nano)-materials and in the study of biomacromolecules. However, generating input files …
(nano)-materials and in the study of biomacromolecules. However, generating input files …
Martinize2 and vermouth: Unified framework for topology generation
PC Kroon, F Grünewald, J Barnoud… - arXiv preprint arXiv …, 2022 - arxiv.org
Ongoing advances in force field and computer hardware development enable the use of
molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of …
molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of …
Recent development of boronic acid-based fluorescent sensors
G Fang, H Wang, Z Bian, J Sun, A Liu, H Fang, B Liu… - RSC …, 2018 - pubs.rsc.org
As Lewis acids, boronic acids can bind with 1, 2-or 1, 3-diols in aqueous solution reversibly
and covalently to form five or six cyclic esters, thus resulting in significant fluorescence …
and covalently to form five or six cyclic esters, thus resulting in significant fluorescence …
Cryo-EM structure of the complete and ligand-saturated insulin receptor ectodomain
Glucose homeostasis and growth essentially depend on the hormone insulin engaging its
receptor. Despite biochemical and structural advances, a fundamental contradiction has …
receptor. Despite biochemical and structural advances, a fundamental contradiction has …
Lignocellulosic biomass-based glycoconjugates for diverse biotechnological applications
CER Reis, TS Milessi, MDN Ramos, AK Singh… - Biotechnology …, 2023 - Elsevier
Glycoconjugates are the ubiquitous components of mammalian cells, mainly synthesized by
covalent bonds of carbohydrates to other biomolecules such as proteins and lipids, with a …
covalent bonds of carbohydrates to other biomolecules such as proteins and lipids, with a …