Resolution limit of data-driven coarse-grained models spanning chemical space

Drug–Membrane Permeability across Chemical Space

(2019) Roberto Menichetti et al.   ACS Central Science

Pitfalls of the Martini Model

(2019) Riccardo Alessandri et al.   Journal of Chemical Theory and Computation

High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling

(2018) Michael C. Burns et al.   ANALYTICAL BIOCHEMISTRY

Efficient potential of mean force calculation from multiscale simulations: Solute insertion in a lipid membrane

(2018) Roberto Menichetti et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Alchemical and structural distribution based representation for universal quantum machine learning

(2018) Felix A. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis

(2018) R. L. Greenaway et al.   Nature Communications

Discovery of High-Performance Thermoelectric Chalcogenides through Reliable High-Throughput Material Screening

(2018) Lili Xi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force

(2017) Roberto Menichetti et al.   JOURNAL OF CHEMICAL PHYSICS

Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations

(2017) Riccardo Alessandri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coarse-Grained Protein Models and Their Applications

(2016) Sebastian Kmiecik et al.   CHEMICAL REVIEWS

High throughput screening for discovery of materials that control stem cell fate

(2016) Asha K. Patel et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

The impact of resolution upon entropy and information in coarse-grained models

(2015) Thomas T. Foley et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach

(2015) Raghunathan Ramakrishnan et al.   Journal of Chemical Theory and Computation

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Perspective: Coarse-grained models for biomolecular systems

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

Coarse-graining errors and numerical optimization using a relative entropy framework

(2011) Aviel Chaimovich et al.   JOURNAL OF CHEMICAL PHYSICS

Functionality Pattern Matching as an Efficient Complementary Structure/Reaction Search Tool: an Open-Source Approach

(2010) Norbert Haider   MOLECULES

Martini Coarse-Grained Force Field: Extension to Carbohydrates

(2009) Cesar A. López et al.   Journal of Chemical Theory and Computation

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation