Molecular dynamics simulations of large macromolecular complexes

JR Perilla, BC Goh, CK Cassidy, B Liu… - Current opinion in …, 2015 - Elsevier
Connecting dynamics to structural data from diverse experimental sources, molecular
dynamics simulations permit the exploration of biological phenomena in unparalleled detail …

On virus growth and form

R Zandi, B Dragnea, A Travesset, R Podgornik - Physics Reports, 2020 - Elsevier
We review approaches aimed at deciphering the physical mechanisms responsible for viral
structure and assembly. We discuss the basic principles of condensed matter physics …

[HTML][HTML] Atomic force microscopy observation and characterization of single virions and virus-like particles by nano-indentation

M Marchetti, GJL Wuite, WH Roos - Current opinion in virology, 2016 - Elsevier
Highlights•Review of the most recent studies in Mechanical Virology, using AFM nano-
indentation.•Mechanics of structural capsid changes during maturation.•Uncoating …

From system modeling to system analysis: The impact of resolution level and resolution distribution in the computer-aided investigation of biomolecules

M Giulini, M Rigoli, G Mattiotti, R Menichetti… - Frontiers in Molecular …, 2021 - frontiersin.org
The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

An information-theory-based approach for optimal model reduction of biomolecules

M Giulini, R Menichetti, MS Shell… - Journal of chemical …, 2020 - ACS Publications
In theoretical modeling of a physical system, a crucial step consists of the identification of
those degrees of freedom that enable a synthetic yet informative representation of it. While in …

[HTML][HTML] Comparing the intrinsic dynamics of multiple protein structures using elastic network models

E Fuglebakk, SP Tiwari, N Reuter - Biochimica et Biophysica Acta (BBA) …, 2015 - Elsevier
Abstract Background Elastic network models (ENMs) are based on the simple idea that a
protein can be described as a set of particles connected by springs, which can then be used …

Synonymous mutations reduce genome compactness in icosahedral ssRNA viruses

L Tubiana, AL Božič, C Micheletti, R Podgornik - Biophysical journal, 2015 - cell.com
Recent studies have shown that single-stranded (ss) viral RNAs fold into more compact
structures than random RNA sequences with similar chemical composition and identical …

Optimal coarse-grained site selection in elastic network models of biomolecules

P Diggins IV, C Liu, M Deserno… - Journal of chemical …, 2018 - ACS Publications
Elastic network models, simple structure-based representations of biomolecules where
atoms interact via short-range harmonic potentials, provide great insight into a molecule's …

[HTML][HTML] SPECTRUS: A dimensionality reduction approach for identifying dynamical domains in protein complexes from limited structural datasets

L Ponzoni, G Polles, V Carnevale, C Micheletti - Structure, 2015 - cell.com
Identifying dynamical, quasi-rigid domains in proteins provides a powerful means for
characterizing functionally oriented structural changes via a parsimonious set of degrees of …

Pseudo-improper-dihedral model for intrinsically disordered proteins

Ł Mioduszewski, B Różycki… - Journal of Chemical …, 2020 - ACS Publications
We present a new coarse-grained Cα-based protein model with a nonradial multibody
pseudo-improper-dihedral potential that is transferable, time-independent, and suitable for …