2016 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

COMSEF Poster session

Chair

Jeffrey R. Errington, University at Buffalo

Co-Chair

Erik Santiso, NC State University

Presentations

06:00 PM

(253bd) A Logic-Based Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christopher Iacovella, Christoph Klein, János Sallai, Clare McCabe, Peter Cummings
(253bl) Conformational Thermodynamics of DNA Strands in Hydrophilic Nanopores
Fernando J.A.L. Cruz, José P.B. Mota
(253q) Sparse Sampling of Water Density Fluctuations
Erte Xi, Richard C. Remsing, Suruchi Fialoke, Amish Patel
(253s) Potential of Mean Force of siRNA and Pmal: Molecular Dynamics and Theoretical Analysis
Diannan Lu, Jianzhong Wu, Jipeng Li
(253x) Molecular Dynamics Simulation of  Cations (K+, Na+, Rb+, Mg2+ and Sr2+) Adsorption at the Muscovite Mica - Aqueous Solution Interface
Sai Krishna Reddy Adapa, Ateeque Malani
(253k) Role of Van Der Waals and Entropy on Gold Cluster (meta)Stability
Bryan R Goldsmith, André Fielicke, Matthias Scheffler, Luca M. Ghiringhelli
(253bf) Characterizing Protein Hydration to Inform Its Interactions with Ligands and Other Proteins
Erte Xi, Amish Patel
(253u) Mapped Averaging for Highly Efficient Evaluation of Fluid-Phase Properties By Molecular Simulation
David Kofke, Andrew Schultz, Weisong Lin, Akshara Goyal
(303g) Computational Study of CO2 Adsorption on Apohost and LiCl-Functionalized Zn(bdc)(ted)0.5 Metal–Organic Frameworks
Maria Curet-Arana, Jorge L. Rosa-Raíces, Paul Meza-Morales, Carlos E. Fernandez-Caban
(253a) Resolving Experimentally-Inferred Solvophobic Interactions in the Overlap Region
Hank Ashbaugh, J. Wesley Barnett, Amna Bhutta, Natalia da Silva Moura, Sarah Bierbrier
(253v) Practical Data Sharing for Molecular Simulation
Jacob R. Boes, John Kitchin
(253be) Exploration of the Hierarchal Roles of Surface Features Facilitating the Adsorption of Biomolecules
Wesley Beckner, Jim Pfaendtner
(253b) Simulating NMR Relaxation Time Constants of Benzene in MOF-5 to Investigate Phase Coexistence
Efrem D. Braun, Sondre K. Schnell, Jeffrey A. Reimer, Berend Smit
(253br) Understanding the Influence of Curcumin on Amyloid-β Aggregation at the Molecular Scale
Eva Y. Chi, David G. Whitten, Tye D. Martin, Deborah G. Evans
(253bm) Supramolecular Polymer Hydrogel Design through Molecular Dynamics Study of Octa-Acid Cavitand and Adamantane
Hank Ashbaugh, A. L. Saltzman
(253z) Computational Search for Magnetic Nanoparticles to Eradicate Cancer Cells Using the Hyperthermia Approach
Shounak Datta, Mario Eden
(253bg) Understanding Wetting-Dewetting Transitions on Nanotextured Surfaces: Implications for Designing Surfaces with Robust Superhydrophobicity
Suruchi Fialoke, Erte Xi, Amish Patel
(253bv) Reaction Rate Constant Evaluation through Structure-Property Relationships Involving Reactant Structures and Ionic Liquids
Vikrant Dev, Nishanth G. Chemmangattuvalappil, Mario Eden
(253aa) Computation of Chemical Potential of Water at Low Temperatures
Ali Poursaeidesfahani, Ahmadreza Rahbari, David Dubbeldam, Thijs Vlugt
(253ab) Sour Gas Sweetening By Adsorption in Zeolites
Mansi S. Shah, Michael Tsapatsis, Joern Siepmann