Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields

(2021) João Morado et al.   Journal of Chemical Information and Modeling

Self-Parametrizing System-Focused Atomistic Models

(2020) Christoph Brunken et al.   Journal of Chemical Theory and Computation

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

(2020) Sebastian Spicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+

(2020) Alessandro Ferretti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

(2020) Marco Campetella et al.   JOURNAL OF CHEMICAL PHYSICS

Force Fields for Macromolecular Assemblies Containing Diketopyrrolopyrrole and Thiophene

(2020) Ling Jiang et al.   Journal of Chemical Theory and Computation

On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

(2020) Gerhard König et al.   Interface Focus

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

(2019) Joshua T. Horton et al.   Journal of Chemical Information and Modeling

Molecular simulation of liquid crystals

(2019) Michael P. Allen   MOLECULAR PHYSICS

Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles

(2019) Ivo Cacelli et al.   JOURNAL OF CHEMICAL PHYSICS

Spontaneous self-assembly and structure of perfluoroalkylalkane surfactant hemimicelles by molecular dynamics simulations

(2019) Gonçalo M. C. Silva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The future of force fields in computer-aided drug design

(2019) Daniel J Cole et al.   Future Medicinal Chemistry

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

(2019) Alice E. A. Allen et al.   ACS Omega

Development of force fields for binary systems: Application to a dimethylsulfoxide (DMSO) – Oxygen mixture

(2019) G.D. Belletti et al.   CHEMICAL PHYSICS LETTERS

Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest

(2019) Lucas de Azevedo Santos et al.   Frontiers in Chemistry

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview

(2018) Sereina Riniker   Journal of Chemical Information and Modeling

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach

(2018) Matheus Jacobs et al.   Journal of Chemical Theory and Computation

Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase

(2018) Nicola Jane Boyd et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms

(2018) Javier Cerezo et al.   THEORETICAL CHEMISTRY ACCOUNTS

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

(2018) Leandro Greff da Silveira et al.   Journal of Chemical Theory and Computation

From idealised to predictive models of liquid crystals

(2018) Claudio Zannoni   LIQUID CRYSTALS

Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching

(2018) Kirsten Claridge et al.   JOURNAL OF PHYSICAL CHEMISTRY B

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

(2017) Federico Zahariev et al.   Journal of Chemical Information and Modeling

Preface: Special Topic: From Quantum Mechanics to Force Fields

(2017) Jean-Philip Piquemal et al.   JOURNAL OF CHEMICAL PHYSICS

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

(2016) Jan Řezáč et al.   CHEMICAL REVIEWS

Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective

(2016) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

General Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution

(2016) Jack Wildman et al.   Journal of Chemical Theory and Computation

Improving the Force Field Description of Tyrosine–Choline Cation−π Interactions: QM Investigation of Phenol–N(Me)4+ Interactions

(2016) Hanif M. Khan et al.   Journal of Chemical Theory and Computation

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

(2016) Steven Vandenbrande et al.   Journal of Chemical Theory and Computation

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

(2016) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

Development of a True Transition State Force Field from Quantum Mechanical Calculations

(2016) Ádám Madarász et al.   Journal of Chemical Theory and Computation

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

(2016) Daniel J. Cole et al.   Journal of Chemical Theory and Computation

Ab Initio Force Fields for Imidazolium-Based Ionic Liquids

(2016) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives

(2016) S. S. Zhu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials

(2015) J. R. Schmidt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions

(2015) Giacomo Prampolini et al.   Journal of Chemical Theory and Computation

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

(2015) Nicola Jane Boyd et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks

(2015) Giacomo Prampolini et al.   RSC Advances

The physical properties of supramolecular peptide assemblies: from building block association to technological applications

(2014) Lihi Adler-Abramovich et al.   CHEMICAL SOCIETY REVIEWS

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Practical Aspects of Free-Energy Calculations: A Review

(2014) Niels Hansen et al.   Journal of Chemical Theory and Computation

First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach

(2014) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Supramolecular Chemistry and Self-Assembly in Organic Materials Design

(2013) Samuel I. Stupp et al.   CHEMISTRY OF MATERIALS

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unraveling the interplay of different contributions to the stability of the quinhydrone dimer

(2013) V. Barone et al.   RSC Advances

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

(2012) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initio parameterization of YFF1, a universal force field for drug-design applications

(2011) Olexandr Ya Yakovenko et al.   JOURNAL OF MOLECULAR MODELING

An Atomistic Simulation for 4-Cyano-4′-pentylbiphenyl and Its Homologue with a Reoptimized Force Field

(2011) Jianguo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation−Reconstruction Approach

(2010) Ivo Cacelli et al.   Journal of Chemical Theory and Computation

ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces

(2010) Benjamin Waldher et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamics simulations of the liquid-crystal phases of 2-(4-butyloxyphenyl)-5-octyloxypyrimidine and 5-(4-butyloxyphenyl)-2-octyloxypyrimidine

(2010) R. Pecheanu et al.   PHYSICAL REVIEW E

Chemical Detail Force Fields for Mesogenic Molecules

(2009) Ivo Cacelli et al.   Journal of Chemical Theory and Computation

Nanoscale Forces and Their Uses in Self-Assembly

(2009) Kyle J. M. Bishop et al.   Small

Computational study through atomistic potentials of a partial bilayer liquid crystal: structure and dynamics

(2009) Luca De Gaetani et al.   Soft Matter

Towardsin SilicoLiquid Crystals. Realistic Transition Temperatures and Physical Properties forn-Cyanobiphenyls via Molecular Dynamics Simulations

(2008) Giustiniano Tiberio et al.   CHEMPHYSCHEM

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

(2008) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Vapor Pressure and Density of Thermotropic Liquid Crystals:  MBBA, 5CB, and Novel Fluorinated Mesogens

(2008) Johnny Deschamps et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Computer Simulation and Experimental Study on the Dynamics of then-Cyanobiphenyls Mesogenic Series

(2008) Mario Cifelli et al.   JOURNAL OF PHYSICAL CHEMISTRY B