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

(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
Gaurav Kumar, Chih-Heng Lien, James Medlin, Michael J. Janik
(253an) Nusimm: A User-Friendly Cloud Based Web Interface for Performing Molecular Simulations
Michael E. Fortunato, Coray Colina
(253o) Integrating Molecular Modelling in Systems Engineering
Erich A. Muller, Claire S. Adjiman, George Jackson, Amparo Galindo
(253ay) A General Tool Chain for Screening of Soft Materials
Christoph Klein, János Sallai, Trevor J. Jones, Christopher Iacovella, Clare McCabe, Peter Cummings
(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
Marco Hülsmann, Dirk Reith, Karl N. Kirschner, Andreas Krämer, Martin Schenk
(253ax) Understanding the Structure and Function of Enzymes in ILs for Improved Biocatalysis
Kayla Sprenger, Jim Pfaendtner
(253aw) Molecular Dynamics Simulation of Water and Ion Transport through Carbon Nanotubes
Michelle Aranha, Brian J Edwards
(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps
David Sroczynski, Anastasia Georgiou, Ioannis G. Kevrekidis, William Gear, Eliodoro Chiavazzo
(253bp) A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space
Johannes Hachmann
(253bb) Elucidation of Microstructure and Its Connection to Thermophysical Properties of Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Utkarsh Kapoor, Jindal K. Shah
(253at) Recent Advances in the Development of Cassandra: An Open Source Monte Carlo Framework for Phase Equilibria Calculations
Edward J. Maginn, Eliseo Marin Rimoldi
(253as) Elucidating the Molecular Architecture of the Blood-Brain Barrier Tight Junctions
Shikha Nangia, Flaviyan Jerome Irudayanathan
(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, Maria Curet-Arana
(253am) A Transferable Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Andrew Z. Summers, Christopher Iacovella, Peter Cummings, Clare McCabe, Olivia M. Cane
(253al) Sintering of Bimetallic Ag-Au Nanoparticles By Molecular Dynamics
Eirini Goudeli, Sotiris E. Pratsinis
(253ag) Field-Sea: A Fast and Accurate Solvation Model
Libo Li
(253af) Effects of Ionic Liquids on HP35 Folding Thermodynamics
Vance Jaeger, Jim Pfaendtner
(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
Maria Apostolopoulou, Alberto Striolo, Michail Stamatakis, Richard Day
(253ca) Forming Auxetic Materials from Amorphous Networks
Daniel Reid, Nidhi Pashine, Sidney Nagel, Juan De Pablo
(253cb) Coarse Grained Model of Conformational Disorder Effects on the Electronic States of Poly(3-hexylthiophene) Chains
Joel Bombile, Michael Janik, Scott T. Milner
(253w) Study on the Computational Calculations and Experiments for Five-membered Nitrogen Heterocyclic Compounds and Polymers
Huiping Li, Shu-qin Liang, Dan Zhang, Lei Wang, Wei Liu
(253by) Force Spectroscopy of the Interaction Between Human Thrombin and Its Aptamer : Comparison Between Simulations and Experiments
Agnivo Gosai
(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
Hanyu Gao, Konstantinov Ivan, Steven G. Arturo, Linda J. Broadbelt
(253bq) Markov State Models Provide Insights into Dynamic Modulation of Protein Function
Zahra Shamsi, Saurabh Shukla, Chuankai Zhao, Diwakar Shukla
(253bj) Development of Transferable Coarse-Grained Force Fields Via Multistate Iterative Boltzmann Inversion
Timothy C. Moore, Christopher R. Iacovella, Clare McCabe
(253ar) Hybridization in DNA Self-Assembled Monolayer Studied with Atomistic Simulation and Free Energy Computation
Heng Ma, Tao Wei
(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
Mathew Cherukara, Badri Narayanan, Ross Harder, Subramanian K.R.S. Sankaranarayanan
(253bn) Multiscale Simulations of Protein Adsorption on Self-Assembled Monolayers
Jian Zhou
(253bg) Understanding Wetting-Dewetting Transitions on Nanotextured Surfaces: Implications for Designing Surfaces with Robust Superhydrophobicity
Suruchi Fialoke, Erte Xi, Amish Patel
(253be) Exploration of the Hierarchal Roles of Surface Features Facilitating the Adsorption of Biomolecules
Wesley Beckner, Jim Pfaendtner
(253bf) Characterizing Protein Hydration to Inform Its Interactions with Ligands and Other Proteins
Erte Xi, Amish Patel
(253q) Sparse Sampling of Water Density Fluctuations
Erte Xi, Richard C. Remsing, Suruchi Fialoke, Amish Patel
(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
(253bc) Predicting Octanol-Water Partition Coefficient and Force Field Development for NDMA Via Molecular Simulations
Himanshu Goel, Shanmuga Venkatesan, Neeraj Rai
(253ai) Effects of Surface Structure and Flourination on Electronic Structure of GaCl4 in  BETS2‐GaCl4 on Silver Surfaces
Rees B. Rankin, Sahithi Ananthaneni
(253c) Radical Mechanism for Low Temperature C-O Bond Activation on Metal/Metal Oxide Catalysts
Alexander V. Mironenko, Dionisios G. Vlachos
(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
Edward Gatzke, Kasey Catalfomo, Melissa A. Moss, Lauren Wolf
(253g) Molecular Dynamics of Inorganic and Organic Interfaces, Parametrization Based on Quantum Mechanical Simulation
Hiroya Nitta, Kosuke Ohata, Kenta Chaki, Taku Ozawa
(253ae) Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT
Victor R. Vasquez, Kevin Schmidt
(253f) Understanding the Shape-Control Mechanism in the Solution-Phase Growth of Ag Nanocrystals
Tonnam Balankura, Kristen Fichthorn
(253n) Molecular Simulations of Clay Swelling with Water–Methane and Water–Carbon Dioxide Mixtures
Qi Rao, Yongsheng Leng
(253e) Kinetic Analysis for Molecular Simulations of Nucleation Processes with Low Barriers
David A. Nicholson, Gregory Rutledge
(253d) Understanding Unfolded and Intrinsically Disordered Proteins Via Molecular Simulations
Gül Zerze, Jeetain Mittal
(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, Seonah Kim
(253h) First-Principles Density Functional Theory Modeling Assisted Understanding on the Redox Properties of Nitrogen Doped Organic Molecules
Jiwoong Kang, Seung Soon Jang, Ki Chul Kim
(253ah) Mechanism of the Fcc-Hcp Phase Transformation in Solid Ar
Bingxi Li, Roland Faller
(253ac) Desolvation Barriers in Ionic Crystal Growth
Mark Joswiak, Michael F. Doherty, Baron Peters
(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
Patrick G. Lafond, Sergei Izvekov, Jan W. Andzelm, Timothy W. Sirk
(253aa) Computation of Chemical Potential of Water at Low Temperatures
Ali Poursaeidesfahani, Ahmadreza Rahbari, David Dubbeldam, Thijs Vlugt
(253bm) Supramolecular Polymer Hydrogel Design through Molecular Dynamics Study of Octa-Acid Cavitand and Adamantane
Hank Ashbaugh, A. L. Saltzman