Publication

Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials

Related publications (46)

About
Privacy
Disclaimer

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Developing Improved Charge Sets for the Modeling of the KcsA K+ Channel Using QM/MM Electrostatic Potentials

Graph Chatbot

Chat with Graph Search

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Pressure, relaxation volume, and elastic interactions in charged simulation cells

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins

Multiscale simulations of protein dynamics