2025 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Poster Session: Computational Molecular Science and Engineering Forum

Chairs

Neeraj Rai, Mississippi State University
Andrew Ferguson, University of Chicago

Co-Chairs

Rose Cersonsky, EPFL STI IMX COSMO
Camille Bilodeau, University of Virginia
Shuwen Yue, Princeton University
Michael Howard, University of Texas At Austin
Janani Sampath, University of Florida
Michael Howard, University of Texas At Austin
Viviana Monje, The University of Chicago

Presentations

(389ai) Revealing the Water Structure at Neutral and Charged Graphene/Water Interfaces through Quantum Simulations of Sum Frequency Generation Spectra.
Toheeb Balogun, Golam Azom, Revati Kumar, Francesco Paesani
(389ap) A Python-Based Post-Processing Tool for High-Throughput Transport Analysis in Molecular Dynamics Simulations
Ashutosh Kumar Verma, Amey Thorat, Jindal Shah
(389cb) Binding Dynamics of Imidazolium-Based Ionic Liquids in Cytochrome P450 BM3: A Computational Investigation
Sudip Kumar Das, Jindal Shah
(389bn) MRI at the Molecular Scale: Simulating NMR Relaxation and Chemical Stability of MRI Contrast Agents
Thiago Jose Pinheiro Dos Santos, Dilip Asthagiri, Philip Singer, Walter Chapman
(389ao) Computational Modelling of Engineered Surfactant Protein D (SP-D) for Enhanced Trimannose Binding in Hemaglutinin of Influenza A Virus
Md Rafid Hasan, Deng Li, Mona Minkara
(389an) Computational Analysis of the Binding Mechanisms of Surfactant Protein A, Surfactant Protein D and Mannose Binding Lectin with Viral Glycans
Agyapong Odame, Deng Li, Mona Minkara
(389am) Quasicrystal Formation in Deformable Particle Assembly
Rahul Kumar, Patrick Underhill
(389al) Uncovering Changes in the Structure and Dynamics of Asparaginase Induced By Pegylation: A Molecular Dynamics Simulation Study
Yinhao Jia, Janani Sampath
(389ak) High-Throughput Identification of Exposed Catalyst Surface Facets Via Pre-Trained Graph Neural Networks
Jin Li, Gunnar Sly, Michael Janik
(389ca) Unravelling the Effect of Molecular Interactions on Macroscale Properties in PEEK, Sustainion and Hmt-Pmbi Aems Under Hydrated Conditions Using MD Simulations
Riya Sharma, Tamaghna Chakraborti, Jayant K Singh
(389aj) Enhancing Hydrogenation Catalysis through Doping Metal Oxides
Mikyung Hwang, Michael Janik, Konstantinos Alexopoulos
(148g) Exploring the Limits of Ether Oxygen Inclusion in Polymer Membranes for Alkali Ion Separations
Ramón González-Pérez, Jonathan K. Whitmer
(389br) From Conformers to Molecular Crystals: Accurate Free Energy Calculations with Normalizing Flows
Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio
(389ah) Lipoprotein Lipase’s Stability Is Mediated By Apoc-II Binding at the Lid and C-Terminal Domains
Emma Lietzke, Mary Rouse, Ziyue Dong, Kayla G. Sprenger, Kimberley D. Bruce
(389ag) Variant-Induced Changes in TREM2-Ligand Dynamics Provide Mechanistic Insights for Immunotherapeutic Targeting
Emma C. Aldrich, Emma Lietzke, David Saeb, Kimberley Bruce, Kayla Sprenger
(389cj) Integrated Multiscale Simulation of Crystallization: Bridging Macro, Meso, and Micro Scales for Crystal Growth
Satchit Nagpal, Joseph Kwon
(389af) Computational Studies of Network Morphologies in Soft Materials
Stephen Kronenberger, Arthi Jayaraman
(389bq) Predicting Glycan Shield Vulnerabilities By Quantifying Glycoform Perturbations in HIV-1
Dawning Fu, Raghavendran Suresh, Natesan Mani, Srirupa Chakraborty
(389ae) Investigating Palindromic RNA Structures: A Computational Approach to RNA Self-Interactions
Changhwan Ahn, Gregory Dignon
(389ad) Density Functional Theory Studies of Biomass Electrooxidation on Doped Tin Oxide Supported Platinum Single Atom Catalysts
Soumya Chatterjee, Emma Hollis, Adam Holewinski, Michael Janik
(389ac) Classical Molecular Dynamics Simulations to Understand the Formation of Polymer-Amino Acid Assemblies
Srija Chakraborty, Nilabja Maity, Padma Gopalan, Reid Van Lehn
(389i) Understanding Photoacidity: How Good Is DFT?
Subhajyoti Chaudhuri
(389ck) Augmenting Large Language Models with Reasoning for Navigating Protein-Binding Landscape
Nisarg Joshi, Jim Pfaendtner
(389b) Grouper: A Software Package for Generating, Modifying, and Learning from Molecular Graphs of Functional Chemical Groups
Kieran Nehil-Puleo, Nicholas Craven, Kane G. Jennings, Peter Cummings, Clare McCabe
(389a) Reproducible Construction of Crosslinked Polymers Via Mosdef: A Workflow for Molecular Simulations
Andres Ordorica, Sk Md Ali Zaker Shawon, Shihong Lin, Kane G. Jennings, Peter Cummings, Clare McCabe
(389m) Solubility and Diffusivity of Aqueous Hydrogen in Clay Nanopores: A Molecular Dynamics Simulation Study
Khang Bui, Gabriel D. Barbosa, Tran LE, Sepideh Razavi, Dimitrios Papavassiliou, Alberto Striolo
(389bm) Benchmarking Bioemu-1: Establishing a Baseline for Protein Structural Ensemble Prediction
Ushashi Bhattacharjee, Tirtho Roy, Koushik C Howlader, Sayantan Chakraborty, Tanusree Bhattacharjee, Adrito Roy
(389l) Atomistic Simulations and Ligand Screening of PEG10 Aspartic Protease in ALS
David Saeb, Kayla G. Sprenger
(389cd) Tuning BEA Zeolite Acidity for Biomass Upgrading Toward Drop-in Biofuels: Computational Modelling to Industrial Scale
Seba Alareeqi, Ismail Alkhatib, Lourdes F. Vega
(389k) Carbon & Hydrogen Geostorage: Nuclear Magnetic Relaxation and Diffusivity from Molecular Simulations
Cristel Carolina Brindis Flores, Thiago Jose Pinheiro Dos Santos, Philip Singer, Walter Chapman
(389j) Latent Space-Driven Molecular Simulations and Markov State Models for Uncovering RNA Folding/Unfolding Thermodynamics and Kinetics
Ayush Gupta, Heng Ma, Arvind Ramanathan, Gül Zerze
(588q) Unraveling Superionic Transitions in Li3YCl6: Insights from Machine Learning Potentials and Van Der Waals Interactions
Wei-Fan Huang, Mingjian Wen, Lars Grabow
(389ab) Using Brownian Dynamics Simulations to Model Shear Thickening in Network-Forming Suspensions Containing Telechelic Polymers
Raghuram Elancheran
(389h) Equivariant Latent Diffusion for the Generative Design of Oxygen Evolution Reaction Catalysts
Hayoung Doo, Jonggeol Na
(389bo) Molecular Dynamics and Free Energy Simulations of ?-Hydroxybutyric Acid Binding to Nucleotides for Bioprocessing Applications
Josi Stevens, Emily Randolph, Tanvi Govil, Kenneth Benjamin
(389g) Examining the Interaction between Small Molecules and Intrinsically Disordered Proteins Using Molecular Dynamics Simulations
Qi V Jorgensen, Gregory Dignon
(389f) Computationally Efficient Comparison of CO? Solubility in Liquids
Amey Thorat, Jindal Shah
(389e) Toward Detailed Chemical Mechanisms for the Efficient Destruction of Novichok Neurotoxins
Mahshad Manouchehri, Phillip Westmoreland
(389cc) Computational Design and ML Assisted Search of Dual Function MOFs Towards Chemical Warfare Agents' Decomposition
Siddarth Achar, Chinmay Mhatre, Lakshmi Yasodhara Ananthabhotla, Chenjiao Bu, Farrah Mccormick, Yuan Hao, Liangliang Huang, Karl Johnson
(389d) Systematic Investigation of Adsorbate-Metal Binding Energy on the Adsorption of Paraffins and Olefins in MOFs
Shreya Thakkar, Gefan He, Nathaniel L. Rosi, Christopher E. Wilmer
(389c) Multi-Scale Modeling in the Pathogenesis of Multiple Sclerosis
Vailankanni Liz Rodrigues, Gregory Dignon
(389aq) Improving the Force Field Performance of Ionic Species within the Openff Workflow
Barbara Morales, Michael Shirts
(708b) Accelerating Materials Innovation through Atomistic and Multiscale Modeling
Fedor Goumans, Nestor Aguirre
(389ax) High-Throughput Computational Characterization of Nanoporous Materials Using Pore Graphs
Arun Gopalan, Chao Zheng, Behnam Azadpour, Kaihang Shi, Lev Sarkisov
(389aw) Li Ion Diffusion in Solid Electrolyte Analyzed Using Machine Learning Potential and Deep Generative Models
Hiroya Nitta, Teppei Fukuya, Takayuki Nishio, Taku Ozawa, Kenji Yasuoka
(389av) Unveiling the Role of Interfacial Species in Methane Dry Reforming on CeO2 Supported Nin Catalysts - a Combined Density Functional Theory and Microkinetic Modeling Study
Nirenjan Shenoy Padmanabha Naveen, Michael Janik, Konstantinos Alexopoulos, Gina Noh
(389cf) An Ereaxff Force Field for CO2 Reduction in Plasma Technology
Matin Irdmusa, Yun Kyung Shin, Adri van Duin
(389bw) A Multi-Scale Computational Study of Hydrolytic Degradation of PET Under Working Condition
Shuangxiu Ma, Li-Chiang Lin, Bhavik Bakshi
(389au) Trapped in Transit: Structural and Energetic Consequences of Kinase Inhibitor Binding to Albumin
Gabriele Cavalieri, Anna Laura La Monaca, Erik Laurini, Sabrina Pricl
(389at) Designing Anti-Amyloidogenic Agents with Generative AI and Molecular Modeling
Tibo Duran, Ronny Priefer, Khanh Nguyen, Jun Bai