Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine
Published 2012 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine
Authors
Keywords
-
Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 131, Issue 3, Pages -
Publisher
Springer Nature
Online
2012-02-17
DOI
10.1007/s00214-012-1137-7
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Ab Initio Analysis and Harmonic Force Fields of Gallium Nitride Nanoclusters
- (2011) Emily C. Perez-Angel et al. Journal of Physical Chemistry C
- Calculation of the Gating Charge for the Kv1.2 Voltage-Activated Potassium Channel
- (2010) Fatemeh Khalili-Araghi et al. BIOPHYSICAL JOURNAL
- Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution
- (2010) Glenn I. Hawe et al. Journal of Chemical Information and Modeling
- Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm
- (2010) C. J. F. Solano et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins
- (2010) Pavel Banáš et al. Journal of Chemical Theory and Computation
- Harmonic Vibrational Analysis in Delocalized Internal Coordinates
- (2010) Frank Jensen et al. Journal of Chemical Theory and Computation
- Atomic forces for geometry-dependent point multipole and Gaussian multipole models
- (2010) Dennis M. Elking et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Potential Energy Surfaces Fitted by Artificial Neural Networks
- (2010) Chris M. Handley et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Helix Formation in a Pentapeptide: Experiment and Force-field Dependent Dynamics
- (2010) Wendy A. Hegefeld et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of Avidin−Biotin Binding
- (2010) Yan Tong et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Molecular Simulation ofab InitioProtein Folding for a Millisecond Folder NTL9(1−39)
- (2010) Vincent A. Voelz et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
- (2009) Paul L. A. Popelier et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Higher order multipole moments for molecular dynamics simulations
- (2009) Nuria Plattner et al. JOURNAL OF MOLECULAR MODELING
- Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields†
- (2009) Michael Devereux et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning
- (2009) Chris M. Handley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
- (2008) Julien Pilmé et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
- (2008) Hao Hu et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Silicon potentials investigated using density functional theory fitted neural networks
- (2008) E Sanville et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- The importance of multipole moments when describing water and hydrated amino acid cluster geometry
- (2008) Majeed Shaik et al. MOLECULAR PHYSICS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started