4.7 Article

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Machine Learning Force Fields: Construction, Validation, and Outlook

V. Botu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Chemistry, Physical

Efficient free energy calculations by combining two complementary tempering sampling methods

Liangxu Xie et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks

Lin Shen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

QM/MM free energy simulations: recent progress and challenges

Xiya Lu et al.

MOLECULAR SIMULATION (2016)

Article Chemistry, Multidisciplinary

Machine learning exciton dynamics

Florian Hase et al.

CHEMICAL SCIENCE (2016)

Article Chemistry, Physical

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James A. Maier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Dynamics and Kinetics Study of In-Water Chemical Reactions by Enhanced Sampling of Reactive Trajectories

Jun Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Physical

Conformational Preadjustment in Aqueous Claisen Rearrangement Revealed by SITS-QM/MM MD Simulations

Jun Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Materials Science, Multidisciplinary

Learning scheme to predict atomic forces and accelerate materials simulations

V. Botu et al.

PHYSICAL REVIEW B (2015)

Article Physics, Multidisciplinary

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

Zhenwei Li et al.

PHYSICAL REVIEW LETTERS (2015)

Review Chemistry, Multidisciplinary

Collective Variable Approaches for Single Molecule Flexible Fitting and Enhanced Sampling

Harish Vashisth et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Physical

Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression

Thomas Stecher et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

Using collective variables to drive molecular dynamics simulations

Giacomo Fiorin et al.

MOLECULAR PHYSICS (2013)

Article Chemistry, Multidisciplinary

Some Recent Techniques for Free Energy Calculations

Eric Vanden-Eijnden

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

Gustavo de M. Seabra et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

QM/MM minimum free-energy path: Methodology and application to triosephosphate isomerase

Hao Hu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Chemistry, Physical

Quadratic string method for determining the minimum-energy path based on multiobjective optimization

SK Burger et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Hybrid QM/MM potentials of mean force with interpolated corrections

JJ Ruiz-Pernía et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Multidisciplinary Sciences

Nonlinear dimensionality reduction by locally linear embedding

ST Roweis et al.

SCIENCE (2000)

Article Multidisciplinary Sciences

Reaction coordinates of biomolecular isomerization

PG Bolhuis et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)