Related references
Note: Only part of the references are listed.Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics
Christoph Wehmeyer et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Nucleation of Molecular Crystals Driven by Relative Information Entropy
Gianpaolo Gobbo et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Transferable Neural Networks for Enhanced Sampling of Protein Dynamics
Mohammad M. Sultan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
VAMPnets for deep learning of molecular kinetics
Andreas Mardt et al.
NATURE COMMUNICATIONS (2018)
CO2 packing polymorphism under confinement in cylindrical nanopores
Ilaria Gimondi et al.
MOLECULAR SYSTEMS DESIGN & ENGINEERING (2018)
Predicting reaction coordinates in energy landscapes with diffusion anisotropy
Pratyush Tiwary et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A variational conformational dynamics approach to the selection of collective variables in metadynamics
James McCarty et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
tICA-Metadynamics: Accelerating Metadynamics by Using Kinetically Selected Collective Variables
Mohammad M. Sultan et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics
Raimondas Galvelis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Molecular Determinants and Bottlenecks in the Dissociation Dynamics of Biotin-Streptavidin
Pratyush Tiwary
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Unsupervised learning of phase transitions: From principal component analysis to variational autoencoders
Sebastian J. Wetzel
PHYSICAL REVIEW E (2017)
Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
Omar Valsson et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
How wet should be the reaction coordinate for ligand unbinding?
Pratyush Tiwary et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Enhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolin
Patrick Shaffer et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Spectral gap optimization of order parameters for sampling complex molecular systems
Pratyush Tiwary et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Inferring Transition Rates of Networks from Populations in Continuous-Time Markov Processes
Purushottam D. Dixit et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Variationally Optimized Free-Energy Flooding for Rate Calculation
James McCarty et al.
PHYSICAL REVIEW LETTERS (2015)
Role of water and steric constraints in the kinetics of cavity-ligand unbinding
Pratyush Tiwary et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
How hydrophobic drying forces impact the kinetics of molecular recognition
Jagannath Mondal et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Principles of maximum entropy and maximum caliber in statistical physics
Steve Presse et al.
REVIEWS OF MODERN PHYSICS (2013)
Coarse-graining errors and numerical optimization using a relative entropy framework
Aviel Chaimovich et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Accurate sampling using Langevin dynamics
Giovanni Bussi et al.
PHYSICAL REVIEW E (2007)
Automatic method for identifying reaction coordinates in complex systems
A Ma et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
One-dimensional reaction coordinates for diffusive activated rate processes in many dimensions
A Berezhkovskii et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)