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
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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
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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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