Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization. [PDF]
J Chem Inf ModelBlanco-Gonzalez A +10 more
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DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations. [PDF]
J Comput ChemPurtscher FRS +4 more
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Simple, robust and near optimal designs for the estimation of log-logistic dose response functions. [PDF]
Arch ToxicolHolland-Letz T, Kopp-Schneider A.
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Automated parametrization of small molecules within the Martini 3 coarse-grained model guided by experimental log P values. [PDF]
Sci RepKelidou M, Stroh KS, Risselada HJ.
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MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations. [PDF]
J Chem Inf ModelShivakumar S +8 more
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Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction. [PDF]
J Phys Chem BNiu T, He X, Man VH, Wang X, Wang J.
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Parametric Design: A Search for Membrane Structures
, 2012 This report deals with shape optimization. Curved beams and thin shells are optimized with respect to internal bending moments. The shape optimization focuses solely on the shape of centroidal axes and middle surfaces, i.e. cross sections and shell thicknesses remain constant. The main part of the report is a presentation of three different cases, each
openaire +1 more source
Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows. [PDF]
MacromoleculesTurney HN, Matta M.
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Discovering CO<sub>2</sub>-Reactive Carbanions via Property-Guided Generative AI. [PDF]
J Chem Inf ModelLi B, Jiang DE.
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Molecular Dynamics Study on Tetraglyme Solutions of Two Lithium Salts with Isomeric Anions: LiTFSI and LiFPFSI. [PDF]
J Phys Chem BKubisiak P, Nicotri C, Eilmes A.
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