Escaping free-energy minima
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journal
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September 2002 |
Determination of Protein Structures Consistent with NMR Order Parameters
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journal
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July 2004 |
Structural Refinement from Restrained-Ensemble Simulations Based on EPR/DEER Data: Application to T4 Lysozyme
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April 2013 |
Characterization of the Interdomain Motions in Hen Lysozyme Using Residual Dipolar Couplings as Replica-Averaged Structural Restraints in Molecular Dynamics Simulations
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journal
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September 2013 |
Simultaneous determination of protein structure and dynamics
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journal
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January 2005 |
On the Use of Experimental Observations to Bias Simulated Ensembles
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March 2012 |
On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method
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journal
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February 2013 |
Efficient and Minimal Method to Bias Molecular Simulations with Experimental Data
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July 2014 |
Combining Experiments and Simulations Using the Maximum Entropy Principle
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journal
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February 2014 |
A Simple and Fast Approach for Predicting 1 H and 13 C Chemical Shifts: Toward Chemical Shift-Guided Simulations of RNA
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journal
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October 2014 |
Computational challenges for macromolecular structure determination by X-ray crystallography and solution NMRspectroscopy
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journal
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February 1993 |
Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1
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June 2010 |
Molecular dynamics flexible fitting: A practical guide to combine cryo-electron microscopy and X-ray crystallography
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October 2009 |
Cryo-Electron Microscopy Modeling by the Molecular Dynamics Flexible Fitting Method
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June 2012 |
Symmetry-Restrained Flexible Fitting for Symmetric EM Maps
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September 2011 |
Inference of Structure Ensembles of Flexible Biomolecules from Sparse, Averaged Data
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November 2013 |
SAXS Ensemble Refinement of ESCRT-III CHMP3 Conformational Transitions
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journal
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January 2011 |
Bayesian Energy Landscape Tilting: Towards Concordant Models of Molecular Ensembles
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March 2014 |
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range
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February 2013 |
Cryo-EM Structures of the Actin:Tropomyosin Filament Reveal the Mechanism for the Transition from C- to M-State
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journal
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November 2013 |
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
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journal
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January 2008 |
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
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journal
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March 2001 |
Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics
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journal
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April 2014 |
Optimizing the ensemble for equilibration in broad-histogram Monte Carlo simulations
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journal
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October 2004 |
Flux Tempered Metadynamics
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journal
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September 2011 |
Accelerated weight histogram method for exploring free energy landscapes
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July 2014 |
Exploring the free energy surfaces of clusters using reconnaissance metadynamics
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journal
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September 2011 |
Assessing the Accuracy of Metadynamics †
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journal
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April 2005 |
Equilibrium Free Energies from Nonequilibrium Metadynamics
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journal
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March 2006 |
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier Estimation
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journal
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August 2014 |
A uniqueness theorem for fluid pair correlation functions
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journal
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September 1974 |
Metadynamics convergence law in a multidimensional system
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journal
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May 2010 |
A boundary correction algorithm for metadynamics in multiple dimensions
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journal
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August 2013 |
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
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journal
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October 2009 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Canonical dynamics: Equilibrium phase-space distributions
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March 1985 |
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
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April 2004 |
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions
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February 1978 |
GROMACS: A message-passing parallel molecular dynamics implementation
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journal
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September 1995 |
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins †
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journal
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April 1998 |
Canonical sampling through velocity rescaling
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journal
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January 2007 |
A smooth particle mesh Ewald method
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journal
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November 1995 |
LINCS: A linear constraint solver for molecular simulations
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journal
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September 1997 |
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
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journal
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February 2013 |
Neighbor-Dependent Ramachandran Probability Distributions of Amino Acids Developed from a Hierarchical Dirichlet Process Model
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journal
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April 2010 |
A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries
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journal
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September 2010 |
Interfacing electrolytes with electrodes in Li ion batteries
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journal
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January 2011 |
The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries
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journal
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December 2009 |
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF 6
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journal
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February 2009 |
Self-diffusion coefficient of dense fluids from the pair correlation function
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journal
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November 2002 |
Pair Correlation Functions and the Self-Diffusion Coefficient of Lennard-Jones Liquid in the Modified Free Volume Theory of Diffusion
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journal
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May 2005 |
Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations
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August 2003 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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journal
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April 2005 |