Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces

Intrinsic map dynamics exploration for uncharted effective free-energy landscapes

(2017) Eliodoro Chiavazzo et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression

(2016) Letif Mones et al.   Journal of Chemical Theory and Computation

Data-Driven Reduction for a Class of Multiscale Fast-Slow Stochastic Dynamical Systems

(2016) Carmeline J. Dsilva et al.   SIAM JOURNAL ON APPLIED DYNAMICAL SYSTEMS

Report on the sixth blind test of organic crystal structure prediction methods

(2016) Anthony M. Reilly et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Locating landmarks on high-dimensional free energy surfaces

(2015) Ming Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

(2014) Tang-Qing Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

(2014) Lilia V. Nedialkova et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression

(2014) Thomas Stecher et al.   Journal of Chemical Theory and Computation

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations

(2014) Michel A. Cuendet et al.   Journal of Chemical Theory and Computation

How Accurately Do Current Force Fields Predict Experimental Peptide Conformations? An Adiabatic Free Energy Dynamics Study

(2014) Alexandar T. Tzanov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions

(2013) Mary A. Rohrdanz et al.   Annual Review of Physical Chemistry

Neural networks for local structure detection in polymorphic systems

(2013) Philipp Geiger et al.   JOURNAL OF CHEMICAL PHYSICS

Heating and flooding: A unified approach for rapid generation of free energy surfaces

(2012) Ming Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Are Protein Force Fields Getting Better? A Systematic Benchmark on 524 Diverse NMR Measurements

(2012) Kyle A. Beauchamp et al.   Journal of Chemical Theory and Computation

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

Enhanced Sampling in the Well-Tempered Ensemble

(2010) M. Bonomi et al.   PHYSICAL REVIEW LETTERS

A self-learning algorithm for biased molecular dynamics

(2010) Gareth A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Triple fcc-bcc-liquid point on the Xe phase diagram determined by theN-phase method

(2008) Anatoly B. Belonoshko   PHYSICAL REVIEW B

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS