Advances in Molecular Dynamics Simulation: From Atomistic to Coarse Grained Models - III
FOCUS · F26 ·
Presentations
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Variationally optimal selection of slow coordinates and reaction coordinates in macromolecular systems
COFFEE_KLATCH · Invited
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Authors
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Frank Noe
- Freie Universität Berlin
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Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS
ORAL
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Authors
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Szu-Pei Fu
- New Jersey Inst of Tech
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Yuan-Nan Young
- Dept. of Math. Sci., New Jersey Institute of Technology
- New Jersey Inst of Tech
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Zhangli Peng
- University of Notre Dame
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Hongyan Yuan
- University of Rhode Island
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Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution
ORAL
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Authors
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Matthew Kroonblawd
- Lawrence Livermore Natl Lab
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Nir Goldman
- Lawrence Livermore Natl Lab
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Increasing the power of accelerated molecular dynamics methods and plans to exploit the coming exascale
COFFEE_KLATCH · Invited
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Authors
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Arthur Voter
- Los Alamos National Laboratory
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On the intrinsic flexibility of the opioid receptor through multiscale modeling approaches
ORAL
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Authors
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Daniel Vercauteren
- Univ Namur
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Mathieu Fossépré
- Univ Namur
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Laurence Leherte
- Univ Namur
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Aatto Laaksonen
- Stockholm Univ
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Scalable and fast concurrent multiscale molecular simulation with predictive parallelization scheme
ORAL
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Authors
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Horacio V. Guzman
- Max Planck Institute for Polymer Research
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Christoph Junghans
- Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory
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Karsten Kreis
- Max Planck Institute for Polymer Research
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Aoife Fogarty
- Max Planck Institute for Polymer Research
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Kurt Kremer
- Max Planck Institute for Polymer Research
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Torsten Stuehn
- Max Planck Institute for Polymer Research
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Chiral pathways in DNA dinucleotides using gradient optimized refinement along metastable borders
ORAL
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Authors
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Pablo Romano
- University of Oregon Department of Chemistry and Biochemistry
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Marina Guenza
- University of Oregon
- University of Oregon Department of Chemistry and Biochemistry
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Normal mode analysis on the relaxation of an excited nitromethane molecule in argon bath
ORAL
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Authors
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Luis Rivera-Rivera
- Department of Chemistry, Texas A&M University, College Station, TX77843
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Albert Wagner
- Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439
- Argonne National Laboratory, USA
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Coarse-Graining of Polymer Dynamics via Energy Renormalization
ORAL
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Authors
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Wenjie Xia
- National Institute of Standards and Technology
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Jake Song
- Northwestern University
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Frederick Phelan
- National Institute of Standards and Technology
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Jack Douglas
- National Institute of Standards and Technology
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Sinan Keten
- Northwestern University
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Exploring the Space of Coarse-Grained Models
ORAL
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Authors
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Thomas Foley
- Penn State Physics and Chemistry
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M. Scott Shell
- UCSB Chemical Engineering
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William Noid
- Penn State University
- Penn State Chemistry
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Predicting Viscosity of Complex Lubricant Molecules with Ester Functional Groups using Nonequilibrium Molecular Dynamics Simulations.
ORAL
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Authors
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M A Sabuj
- Dave C. Swalm School of Chemical Engineering, Mississippi State University.
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Neeraj Rai
- Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems, Mississippi State University
- Mississippi State University
- Dave C. Swalm School of Chemical Engineering, Mississippi State University and Center for Advanced Vehicular Systems, Mississippi State University
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