The adaptive buffered force QM/MM method in the CP2K and AMBER software packages
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journal
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February 2015 |
Formulation of Liouville's theorem for grand ensemble molecular simulations
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journal
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February 2016 |
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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journal
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May 1976 |
Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion
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journal
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July 2012 |
Sampling the isothermal-isobaric ensemble by Langevin dynamics
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journal
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March 2016 |
Comparison of simple potential functions for simulating liquid water
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journal
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July 1983 |
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
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journal
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December 2005 |
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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journal
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September 2015 |
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
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journal
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February 2013 |
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
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journal
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July 2018 |
Electronic Structure
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book
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January 2004 |
Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme
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journal
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October 2007 |
Deep Potential: A General Representation of a Many-Body Potential Energy Surface
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journal
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January 2018 |
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics
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journal
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April 2018 |
Molecular systems with open boundaries: Theory and simulation
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journal
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June 2017 |
QM/MM: what have we learned, where are we, and where do we go from here?
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journal
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July 2006 |
Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water
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journal
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September 2015 |
Adaptive resolution simulation in equilibrium and beyond
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journal
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June 2015 |
QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
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journal
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May 2007 |
How van der Waals interactions determine the unique properties of water
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journal
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July 2016 |
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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journal
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June 1993 |
Positive Definiteness of the Blended Force-Based Quasicontinuum Method
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journal
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January 2012 |
Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique
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journal
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March 2013 |
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
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text
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January 2017 |
Computer Simulation Using Particles
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book
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January 1988 |
Hybrid atomistic simulation methods for materials systems
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journal
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January 2009 |
Rational identification and characterisation of peptide ligands for targeting polysialic acid
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journal
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May 2020 |
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
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journal
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January 2017 |
Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation
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journal
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August 2015 |
A Posteriori Error Control for Three Typical Force-Based Atomistic-to-Continuum Coupling Methods for an Atomistic Chain
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journal
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February 2019 |
Quantum-chemical insights from deep tensor neural networks
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journal
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January 2017 |
Machine learning of accurate energy-conserving molecular force fields
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text
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January 2017 |
Machine learning of accurate energy-conserving molecular force fields
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journal
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May 2017 |
Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study
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journal
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May 2021 |
Convergence of a Force-Based Hybrid Method in Three Dimensions
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journal
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October 2012 |
The missing term in effective pair potentials
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journal
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November 1987 |
Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution
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journal
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September 2013 |
Theory-based benchmarking of the blended force-based quasicontinuum method
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journal
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January 2014 |
Fast and accurate modeling of molecular atomization energies with machine learning
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text
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January 2012 |
Computer Simulation Using Particles
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book
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January 1988 |
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
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dataset
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January 2018 |
Electronic Structure
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book
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September 2020 |
Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
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text
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January 2007 |
Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
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text
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January 2009 |
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
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text
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January 2011 |
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
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text
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January 2011 |
Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
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text
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January 2013 |
Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
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text
|
January 2015 |
Sampling the isothermal-isobaric ensemble by Langevin dynamics
|
text
|
January 2016 |
Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations
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text
|
January 2016 |
Quantum-Chemical Insights from Deep Tensor Neural Networks
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text
|
January 2016 |
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
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text
|
January 2016 |
Deep Potential: a general representation of a many-body potential energy surface
|
text
|
January 2017 |
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
|
text
|
January 2017 |
Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly
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text
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January 2005 |