Enhanced sampling methods for molecular dynamics simulations

J Hénin, T Lelièvre, MR Shirts, O Valsson… - arxiv preprint arxiv …, 2022‏ - arxiv.org
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

G Kupgan, LJ Abbott, KE Hart, CM Colina - Chemical reviews, 2018‏ - ACS Publications
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

LASSI: A lattice model for simulating phase transitions of multivalent proteins

JM Choi, F Dar, RV Pappu - PLoS computational biology, 2019‏ - journals.plos.org
Many biomolecular condensates form via spontaneous phase transitions that are driven by
multivalent proteins. These molecules are biological instantiations of associative polymers …

Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks

H Wu, Q Gong, DH Olson, J Li - Chemical Reviews, 2012‏ - ACS Publications
1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …

Springer series in statistics

P Bickel, P Diggle, S Fienberg, U Gather, I Olkin… - Principles and Theory …, 2009‏ - Springer
The idea for this book came from the time the authors spent at the Statistics and Applied
Mathematical Sciences Institute (SAMSI) in Research Triangle Park in North Carolina …

[ספר][B] Molecular modelling: principles and applications

AR Leach - 2001‏ - books.google.com
This book provides a detailed description of the techniques employed in molecular modeling
and computational chemistry. The first part of the book covers the two major methods used to …

Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes

MG Martin, JI Siepmann - The Journal of Physical Chemistry B, 1998‏ - ACS Publications
A new set of united-atom Lennard-Jones interaction parameters for n-alkanes is proposed
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …

Particle markov chain monte carlo methods

C Andrieu, A Doucet… - Journal of the Royal …, 2010‏ - academic.oup.com
Summary Markov chain Monte Carlo and sequential Monte Carlo methods have emerged as
the two main tools to sample from high dimensional probability distributions. Although …

[ספר][B] Monte Carlo strategies in scientific computing

JS Liu, JS Liu - 2001‏ - Springer
This book provides a self-contained and up-to-date treatment of the Monte Carlo method
and develops a common framework under which various Monte Carlo techniques can be" …

On the inner workings of Monte Carlo codes

D Dubbeldam, A Torres-Knoop, KS Walton - Molecular Simulation, 2013‏ - Taylor & Francis
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …