Christoph Klein

发表

Robert T. McGibbon, Vijay S. Pande, Matthew P. Harrigan, 2015 .

MDTraj: a modern, open library for the analysis of molecular dynamics trajectories

Thomas J Lane, Vijay S Pande, Carlos X. Hernández, 2014, bioRxiv.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Jian Yin, David L. Mobley, Michael K. Gilson, 2016, bioRxiv.

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation.

Diwakar Shukla, Mike Houston, Thomas J Lane, 2013, Journal of chemical theory and computation.

Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Jian Yin, David L. Mobley, Michael K. Gilson, 2016, bioRxiv.

Formalizing atom-typing and the dissemination of force fields with foyer

Peter T. Cummings, Christopher R. Iacovella, Clare McCabe, 2018, Computational Materials Science.

Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation.

C. Iacovella, P. Cummings, C. McCabe, 2015, Soft matter.

A Hierarchical, Component Based Approach to Screening Properties of Soft Matter

Peter T. Cummings, Christopher R. Iacovella, Clare McCabe, 2015, FOMMS.

Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities.

C. Iacovella, C. McCabe, Gonçalo Silva, 2017, The journal of physical chemistry. B.

Idea Paper : Development of a Software Framework for Formalizing Forcefield Atom-Typing for Molecular Simulation

Iacovella Christopher, Sallai Janos, Tengyu Ma, 2016 .