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

Monday, November 14, 2016: 6:00 PM - 8:00 PM
Grand Ballroom B (Hilton San Francisco Union Square)
Description:
COMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Jeffrey R. Errington
Email: jerring@buffalo.edu

Co-Chair:
Erik E. Santiso
Email: eesantis@ncsu.edu


(253a) Resolving Experimentally-Inferred Solvophobic Interactions in the Overlap Region
J. Wesley Barnett, Amna Bhutta, Sarah Bierbrier, Natalia da Silva Moura and Hank Ashbaugh

(253aa) Computation of Chemical Potential of Water at Low Temperatures
Ali Poursaeidesfahani, Ahmadreza Rahbari, David Dubbeldam and Thijs Vlugt

(253ab) Sour Gas Sweetening By Adsorption in Zeolites
Mansi S. Shah, Michael Tsapatsis and J. Ilja Siepmann

(253ac) Desolvation Barriers in Ionic Crystal Growth
Mark Joswiak, Michael F. Doherty and Baron Peters

(253ae) Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT
Victor R. Vasquez and Kevin Schmidt

(253af) Effects of Ionic Liquids on HP35 Folding Thermodynamics
Vance Jaeger and Jim Pfaendtner

(253ah) Mechanism of the Fcc-Hcp Phase Transformation in Solid Ar
Bingxi Li and Roland Faller

(253ak) Effects of Self-Energy of the Ions on the Double Layer Structure and Properties at the Dielectric Interface
Rui WANG and Zhen-Gang Wang

(253al) Sintering of Bimetallic Ag-Au Nanoparticles By Molecular Dynamics
Eirini Goudeli and Sotiris E. Pratsinis

(253am) A Transferable Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Andrew Z. Summers, Olivia M. Cane, Christopher R. Iacovella, Peter T. Cummings and Clare McCabe

(253an) Nusimm: A User-Friendly Cloud Based Web Interface for Performing Molecular Simulations
Michael E. Fortunato and Coray M. Colina

(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps
David Sroczynski, Anastasia Georgiou, Ioannis G. Kevrekidis, William Gear and Eliodoro Chiavazzo

(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
Mathew Cherukara, Badri Narayanan, Ross Harder and Subramanian K.R.S. Sankaranarayanan

(253aq) Structural Changes on Coordination Polymer Ligands (CPL-bpp) Induced By CO2: Theoretical Study Based on Density Functional Theory and Grand Canonical Monte Carlo Simulation
Paul Meza-Morales and Maria Curet-Arana

(253ar) Hybridization in DNA Self-Assembled Monolayer Studied with Atomistic Simulation and Free Energy Computation
Heng Ma and Tao Wei

(253as) Elucidating the Molecular Architecture of the Blood-Brain Barrier Tight Junctions
Flaviyan Jerome Irudayanathan and Shikha Nangia

(253at) Recent Advances in the Development of Cassandra: An Open Source Monte Carlo Framework for Phase Equilibria Calculations
Eliseo Marin-Rimoldi and Edward J. Maginn

(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
Gaurav Kumar, Chih-Heng Lien, J. Will Medlin and Michael J. Janik

(253aw) Molecular Dynamics Simulation of Water and Ion Transport through Carbon Nanotubes
Michelle Aranha and Brian J Edwards

(253ax) Understanding the Structure and Function of Enzymes in ILs for Improved Biocatalysis
Kayla Sprenger and Jim Pfaendtner

(253ay) A General Tool Chain for Screening of Soft Materials
Christoph Klein, János Sallai, Trevor J. Jones, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings

(253b) Simulating NMR Relaxation Time Constants of Benzene in MOF-5 to Investigate Phase Coexistence
Efrem D. Braun, Sondre K. Schnell, Jeffrey A. Reimer and Berend Smit

(253bb) Elucidation of Microstructure and Its Connection to Thermophysical Properties of Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Utkarsh Kapoor and Jindal K. Shah

(253bc) Predicting Octanol-Water Partition Coefficient and Force Field Development for NDMA Via Molecular Simulations
Himanshu Goel, Shanmuga Venkatesan and Neeraj Rai

(253bd) A Logic-Based Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christoph Klein, Clare McCabe, Peter T. Cummings, János Sallai and Christopher R. Iacovella

(253be) Exploration of the Hierarchal Roles of Surface Features Facilitating the Adsorption of Biomolecules
Wesley Beckner and Jim Pfaendtner

(253bf) Characterizing Protein Hydration to Inform Its Interactions with Ligands and Other Proteins
Erte Xi and Amish Patel

(253bg) Understanding Wetting-Dewetting Transitions on Nanotextured Surfaces: Implications for Designing Surfaces with Robust Superhydrophobicity
Suruchi Fialoke, Erte Xi and Amish Patel

(253bj) Development of Transferable Coarse-Grained Force Fields Via Multistate Iterative Boltzmann Inversion
Timothy C. Moore, Christopher R. Iacovella and Clare McCabe

(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
Hanyu Gao, Konstantinov Ivan, Steven G. Arturo and Linda J. Broadbelt

(253bm) Supramolecular Polymer Hydrogel Design through Molecular Dynamics Study of Octa-Acid Cavitand and Adamantane
A. L. Saltzman and Hank Ashbaugh

(253bn) Multiscale Simulations of Protein Adsorption on Self-Assembled Monolayers
Jian Zhou

(253bo) Predicting Protein Dynamics in Complex Environments
Vincent Ustach and Roland Faller

(253bp) A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space
Johannes Hachmann

(253br) Understanding the Influence of Curcumin on Amyloid-β Aggregation at the Molecular Scale
Tye D. Martin, David G. Whitten, Eva Y. Chi and Deborah G. Evans

(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
Maria Apostolopoulou, Alberto Striolo, Michail Stamatakis and Richard Day

(253bw) Meta-Analysis of Cellular Toxicity of Cadmium-Containing Quantum Dots Using Bayesian Networks
Muhammad Bilal, Rong Liu, Eunkeu Oh, Igor Medintz and Yoram Cohen

(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
Edward P. Gatzke, Kasey Catalfomo, Melissa A. Moss and Lauren Wolf

(253bz) Prediction of the Sooting Tendencies of Candidate Biofuels from Molecular Structure Via an Artificial Neural Network
Peter St. John, Drubajyoti Das, Charles S. McEnally, Lisa D. Pfefferle, Yannick J. Bomble and Seonah Kim

(253c) Radical Mechanism for Low Temperature C-O Bond Activation on Metal/Metal Oxide Catalysts
Alexander V. Mironenko and Dionisios G. Vlachos

(253ca) Forming Auxetic Materials from Amorphous Networks
Daniel Reid, Nidhi Pashine, Sidney Nagel and Juan De Pablo

(253cb) Coarse Grained Model of Conformational Disorder Effects on the Electronic States of Poly(3-hexylthiophene) Chains
Joel Bombile, Michael Janik and Scott T. Milner

(253d) Understanding Unfolded and Intrinsically Disordered Proteins Via Molecular Simulations
Gul H. Zerze and Jeetain Mittal

(253e) Kinetic Analysis for Molecular Simulations of Nucleation Processes with Low Barriers
David A. Nicholson and Gregory C. Rutledge

(253f) Understanding the Shape-Control Mechanism in the Solution-Phase Growth of Ag Nanocrystals
Tonnam Balankura and Kristen Fichthorn

(253g) Molecular Dynamics of Inorganic and Organic Interfaces, Parametrization Based on Quantum Mechanical Simulation
Hiroya Nitta, Kosuke Ohata, Kenta Chaki and Taku Ozawa

(253h) First-Principles Density Functional Theory Modeling Assisted Understanding on the Redox Properties of Nitrogen Doped Organic Molecules
Jiwoong Kang, Seung Soon Jang and Ki Chul Kim

(253i) A Grand Canonical Monte Carlo Simulation-Based Method for the Calculation of Electrical Potential inside Nano-Porous Electrodes
Patricia Taboada-Serrano and Evan Ney

(253k) Role of Van Der Waals and Entropy on Gold Cluster (meta)Stability
Bryan R Goldsmith, André Fielicke, Matthias Scheffler and Luca M. Ghiringhelli

(253l) First Principles Computational Study on Adsorption of Organic Methyl Iodide in Triethylenediamine Impregnated Activated Carbon
Byungchan Han and Hoje Chun

(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
Martin Schenk, Marco Hülsmann, Andreas Krämer, Dirk Reith and Karl N. Kirschner

(253o) Integrating Molecular Modelling in Systems Engineering
Erich A. Muller, Claire S. Adjiman, George Jackson and Amparo Galindo

(253p) Evaluation of Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous and Organic Solvents By Molecular Theory of Solvation
Stepan Hlushak, Stanislav R. Stoyanov and Andriy Kovalenko

(253q) Sparse Sampling of Water Density Fluctuations
Erte Xi, Richard C. Remsing, Suruchi Fialoke and Amish Patel

(253r) Automating Workflows for Surface Science and Catalysis
Joseph H. Montoya and Kristin Persson

(253s) Potential of Mean Force of siRNA and Pmal: Molecular Dynamics and Theoretical Analysis
Jipeng Li, Diannan Lu and Jianzhong Wu

(253u) Mapped Averaging for Highly Efficient Evaluation of Fluid-Phase Properties By Molecular Simulation
Weisong Lin, Akshara Goyal, Andrew J. Schultz and David A. Kofke

(253v) Practical Data Sharing for Molecular Simulation
Jacob R. Boes and John R. Kitchin

(253x) Molecular Dynamics Simulation of  Cations (K+, Na+, Rb+, Mg2+ and Sr2+) Adsorption at the Muscovite Mica - Aqueous Solution Interface
Sai Krishna Reddy Adapa and Ateeque Malani

(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
Patrick G. Lafond, Sergei Izvekov, Jan W. Andzelm and Timothy W. Sirk

(253z) Computational Search for Magnetic Nanoparticles to Eradicate Cancer Cells Using the Hyperthermia Approach
Shounak Datta and Mario Richard Eden

(303g) Computational Study of CO2 Adsorption on Apohost and LiCl-Functionalized Zn(bdc)(ted)0.5 Metal–Organic Frameworks
Carlos E. Fernandez-Caban, Jorge L. Rosa-Raíces, Paul Meza-Morales and Maria Curet-Arana
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