COMPASS III: automated fitting workflows and extension to ionic liquids

Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

(2018) Pnina Dauber-Osguthorpe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments

(2017) Benjamin D. Sellers et al.   Journal of Chemical Information and Modeling

COMPASS II: extended coverage for polymer and drug-like molecule databases

(2016) Huai Sun et al.   JOURNAL OF MOLECULAR MODELING

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations

(2013) Filip Moučka et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS