Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

Averaged Condensed Phase Model for Simulating Molecules in Complex Environments

(2017) Dominique Nocito et al.   Journal of Chemical Theory and Computation

The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States

(2017) James F. Dama et al.   Journal of Chemical Theory and Computation

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations

(2016) Lin Shen et al.   Journal of Chemical Theory and Computation

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

(2015) Anton V. Sinitskiy et al.   JOURNAL OF CHEMICAL PHYSICS

On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations

(2015) Alexander B. Kuhn et al.   Journal of Chemical Theory and Computation

Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems

(2015) Pandian Sokkar et al.   Journal of Chemical Theory and Computation

Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

(2014) Arieh Warshel   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

(2014) Seogjoo Jang et al.   JOURNAL OF CHEMICAL PHYSICS

The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation

(2014) Aram Davtyan et al.   Journal of Chemical Theory and Computation

Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries

(2014) Qiming Sun et al.   Journal of Chemical Theory and Computation

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

(2014) Filippo Lipparini et al.   Journal of Physical Chemistry Letters

Multi-Resolution Simulation of Biomolecular Systems: A Review of Methodological Issues

(2013) Katharina Meier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coarse-Graining Methods for Computational Biology

(2013) Marissa G. Saunders et al.   Annual Review of Biophysics

Accurate First Principles Model Potentials for Intermolecular Interactions

(2013) Mark S. Gordon et al.   Annual Review of Physical Chemistry

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent

(2013) Kelly L. Theel et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

The Theory of Ultra-Coarse-Graining. 1. General Principles

(2013) James F. Dama et al.   Journal of Chemical Theory and Computation

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

(2013) Gerald Knizia et al.   Journal of Chemical Theory and Computation

Coarse-grained molecular simulations of large biomolecules

(2012) Shoji Takada   CURRENT OPINION IN STRUCTURAL BIOLOGY

A New Multiscale Algorithm and Its Application to Coarse-Grained Peptide Models for Self-Assembly

(2012) Scott P. Carmichael et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On developing coarse-grained models for biomolecular simulation: a review

(2012) Sereina Riniker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

(2012) Gerald Knizia et al.   PHYSICAL REVIEW LETTERS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multiscale modeling of emergent materials: biological and soft matter

(2009) Teemu Murtola et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

(2008) M. Scott Shell   JOURNAL OF CHEMICAL PHYSICS