Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation

TRAVIS—A free analyzer for trajectories from molecular simulation

(2020) M. Brehm et al.   JOURNAL OF CHEMICAL PHYSICS

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

(2019) Marco Pagliai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Evidence of a Low–High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study

(2019) Marco Pagliai et al.   Journal of Physical Chemistry Letters

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

(2019) Chuan Tian et al.   Journal of Chemical Theory and Computation

PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules

(2017) Piero Procacci   Journal of Chemical Information and Modeling

Accuracy limit of rigid 3-point water models

(2016) Saeed Izadi et al.   JOURNAL OF CHEMICAL PHYSICS

Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study

(2016) Sayyed Faramarz Tayyari et al.   JOURNAL OF FLUORINE CHEMISTRY

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies

(2016) Marina Macchiagodena et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures

(2015) Oldamur Hollóczki et al.   CHEMPHYSCHEM

Parametrization of 2,2,2-Trifluoroethanol Based on the Generalized Amber Force Field Provides Realistic Agreement between Experimental and Calculated Properties of Pure Liquid as Well as Water-Mixed Solutions

(2014) Jiří Vymětal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level

(2009) Simone Marsili et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interactions of 2,2,2-trifluoroethanol with melittin

(2009) Robert C. Neuman et al.   MAGNETIC RESONANCE IN CHEMISTRY