739 Recent Advances in Molecular Simulation Methods II


Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)


Chair:
Erik E. Santiso
Assistant Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
Department of Chemical Engineering,
Raleigh, NC
02139
Email: eesantis@ncsu.edu

Co-chairs:
Andrew White
Asst. Professor
University of Rochester
Chemical Engineering
Rochester, NY
Phone Number: 585-276-7395
Email: andrew.white@rochester.edu

Harish Vashisth
ASSISTANT PROFESSOR
UNIVERSITY OF NEW HAMPSHIRE
CHEMICAL ENGINEERING
33 ACADEMIC WAY
DURHAM, NH
03824
Email: harish.vashisth@unh.edu


Papers:
739a
Dissipative Particle Dynamics Simulations of Anion Exchange Membranes
Ming-Tsung Lee, National Taipei University of Technology
739b
Computational Investigation of Water Desalination across Nanofiltration Membranes Using Advanced Sampling Techniques
Hessam Malmir, Yale University; Razi Epsztein, Yale University; Menachem Elimelech, Yale University; Amir Haji-Akbari, Yale University
739c
Combining Biased Sampling and Markov State Models to Characterise the Assembly and Exchange Dynamics of Molecular Materials in Solution
Veselina Marinova, University College London; Loukas Kollias, University College London; Ilaria Gimondi, University College London; Matteo Salvalalglio, University College London
739d
In silico Prediction of Structural Properties of Racemic Porous Organic Cage Crystals
Yang Liu, Georgia Institute of Technology; David S. Sholl, Georgia Institute of Technology
739e
NMR Relaxation from Molecular Simulations: Study on Bulk Hydrocarbons and Water
Arjun Valiya Parambathu, Rice University; Dilip Asthagiri, Rice University; Philip Singer, Rice University; George J. Hirasaki, Rice University; Walter G. Chapman, Rice University
739f
Densities and Viscosities of H2S at Elevated Pressures and Temperatures Using Molecular Dynamics Simulations
Abhinav Verma, Shell India Markets Pvt. Ltd.; Rajdeep S. Payal, Jawaharlal Nehru Centre for Advanced Scientific Research; Indranil Rudra, Shell India Markets Pvt. Ltd.; S Balasubramanian, Jawaharlal Nehru Centre for Advanced Scientific Research
739g
Greenhouse Gas Capture: A Recent Theoretical Advancement
Anwesa Karmakar, Los Alamos National Laboratry; Enrique R. Batista, Los Alamos National Laboratory; Ping Yang, Los Alamos National Laboratory
739h
Exploring the Effect of Mutations on Thermodynamic and Enzymatic Properties of Cyclophilin 40
Mert Gur, Istanbul Technical University; Elizabeth A. Blackburn, University of Edinburgh; Jia Ning, University of Edinburgh; Vikram Narayan, University of Edinburgh; Kathryn L. Ball, University of Edinburgh; Malcolm D. Walkinshaw, University of Edinburgh; Burak Erman, Koc University
739i
Mechanisms of Synthetic Chloride Ion Transporters in Lipid Bilayer Membranes
J. Patrick Brian, P.E. (Chem,Elec), University of Louisville; Vance Jaeger, University of Louisville
739j
Understanding the Molecular Physiology of the Blood-Brain Barrier Tight Junctions
Shikha Nangia, Syracuse University
Abstract Submissions Closed
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