Composition analysis of falsified chloroquine phosphate samples seized during the COVID-19 pandemic (original) (raw)

Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme

Benoit Roux

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Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations

Natalia Díaz

Journal of Chemical Theory and Computation, 2014

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A Rigorous and Efficient Method To Reweight Very Large Conformational Ensembles Using Average Experimental Data and To Determine Their Relative Information Content

Olivier Bignucolo, Simon Bernèche

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Comparison of Different Reweighting Approaches for the Calculation of Conformational Variability of Macromolecules from Molecular Simulations

Dr. Denise M . Selegato

ChemPhysChem, 2020

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Serial Generalized Ensemble Simulations of Biomolecules with Self-Consistent Determination of Weights

Giorgio Signorini

Journal of Chemical Theory and Computation, 2012

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Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions

Fabrizio Marinelli

Biophysical Journal, 2015

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Recent advances in maximum entropy biasing techniques for molecular dynamics

dilnoza amirkulova

Molecular Simulation, 2019

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CENCALC: A computational tool for conformational entropy calculations from molecular simulations

Natalia Diaz

Journal of Computational Chemistry, 2013

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Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

Wouter Edeling

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Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method

Sidhartha Chaudhury, Mark Olson

Journal of Chemical Theory and Computation, 2012

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Enhanced Sampling of Protein Conformational Transitions via Dynamically Optimized Collective Variables

Faidon Brotzakis

Journal of Chemical Theory and Computation, 2018

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Comparing Conformational Ensembles Using the Kullback–Leibler Divergence Expansion

Lan Hua

Journal of Chemical Theory and Computation, 2012

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Designing generalized statistical ensembles for numerical simulations of biopolymers

S. Morante

The Journal of Chemical Physics, 2004

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Restrained-Ensemble Molecular Dynamics Simulations Based on Distance Histograms from Double Electron Electron Resonance Spectroscopy

Benoit Roux

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Equilibration and sampling in molecular dynamics simulations of biomolecules

Lorenzo Stella

The Journal of Chemical Physics, 1998

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Molecular dynamics-based approaches for enhanced sampling of long-time, large-scale conformational changes in biomolecules

Tamar Schlick

F1000 biology reports, 2009

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Vendi Sampling For Molecular Simulations: Diversity As A Force For Faster Convergence And Better Exploration

Gianluca Bencomo

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Simulating the distance distribution between spin-labels attached to proteins

Shahidul Islam

The Journal of Physical Chemistry B, 2015

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Structure refinement with molecular dynamics and a Boltzmann-weighted ensemble

Andrew Torda

Journal of Biomolecular NMR, 1995

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MonteGrappa: An iterative Monte Carlo program to optimize biomolecular potentials in simplified models

Yinxiu Zhan

Computer Physics Communications, 2015

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EnGens: a computational framework for generation and analysis of representative protein conformational ensembles

Anja Conev

Briefings in Bioinformatics, 2023

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Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence

Hiqmet Kamberaj

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Combined Monte Carlo/torsion-angle molecular dynamics for ensemble modeling of proteins, nucleic acids and carbohydrates

Joseph Curtis

Journal of molecular graphics & modelling, 2017

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REVO: Resampling of ensembles by variation optimization

Nazanin Donyapour

The Journal of Chemical Physics

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A configurational bias Monte Carlo method for linear and cyclic peptides

Joel S. Bader

Molecular Physics, 1996

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Sampling Conformation Space to Model Equilibrium Fluctuations in Proteins

Cecilia Clementi, Amarda Shehu

Algorithmica, 2007

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Monte Carlo Simulations for Biomolecules User’s Manual

Julian Tirado-rives

2016

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DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method

Sylvio Canuto

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Biomolecular Modeling: Goals, Problems, Perspectives

Riccardo Baron

Angewandte Chemie International Edition, 2006

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Ensemble-based methods for describing protein dynamics

Donald Jacobs

2010

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Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models

dusan turk

Acta Crystallographica Section D Biological Crystallography, 2007

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Multiple Replica Repulsion Technique for Efficient Conformational Sampling of Biological Systems

Shoshana Wodak

Biophysical Journal, 2011

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Enhanced sampling of peptide and protein conformations using replica exchange simulations with a peptide backbone biasing-potential

Martin Zacharias

Proteins: Structure, Function, and Bioinformatics, 2006

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Chapter 2 Quantifying Uncertainty and Sampling Quality in Biomolecular Simulations

Alan Grossfield

Annual Reports in Computational Chemistry, 2009

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Exploration of Protein Conformational Change with PELE and Meta-Dynamics

ali Shah Hosseini

Journal of Chemical Theory and Computation, 2012

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