ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

Professor of Practice

Assistant Professor

Associate Professor

ACS COMP Poster Session

Machine learning-guided quantum dot synthesis in flow

A quantitative metric for organic radical stability and persistence using thermodynamic and kinetic features

Cold adaptation allostery in Escherichia coli: A molecular dynamics study of Adenylate kinase with AMOEBA polarizable force field

Exploring modern technologies for NMR data processing software

Fast and accurate drug screening with deep learning

Copolymer composition effects on supersonic impact response via multimillion atom molecular dynamics simulations

Radical processes on interstellar ices: A combined experimental and quantum chemical study

Modeling hydrotreating reactions using transformer networks

Understanding the structure-property relationships of PET-hydrolyzing enzymes for novel biocatalyst design

Computationally efficient pipeline for rapidly probing membrane protein dynamics for drug discovery exploitability

Catalyst optimization through quantum mechanical screening and multivariate linear regressions

A model that predicts covid infection and death rates and the level off time

Difference projection-after-variation double-hybrid density functional theory applied to the calculation of local, charge transfer, and Rydberg vertical excitation energies

Unraveling the binding mechanism of the active form of remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations using AMBER compatible ligand force fields

Recent dissipative particle dynamics parameterization mimics experimental structure and properties of water and alcohols

Resolving ssDNA structure by bridging simulations and experiments with machine learning

Understanding the charge transfer mechanism in protic ionic liquids

Improving periodic coupled cluster theory using the transition structure factor

Crosstalk between SH2 and CCD of STAT3

Structural changes of interfacial water upon fluid-ripple-gel phase transitions of bilayers

Using electronic structure calculations in the computer-aided design of first row transition metal complexes for CO2 reduction

Development of a software platform for the control and execution of experiments in laboratory scale chemical plants

Enantioselectivity in Rh catalyzed asymmetric arylation

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins

Multiscale approach exploring inhibition effects of phytocompound on the SARS-CoV2 spike protein

Modeling and prediction of energetics and mechanism of organic chemical reactions: Transference of knowledge in deep learning

High-throughput non-targeted chemical structure identification by searching chemical databases using gas-phase infrared spectra

Molecular dynamics and ligand interactions in human cannabinoid receptor 2

The promoter role of amines in condensation of silicic acid: A first-principles investigation

Lithium adsorption and diffusion on Janus Mo/WXY (X, Y= S,Se, Te) using first principles and machine learning approaches

Ab initio thermodynamics studies stability of strained Ge-Sn alloys

Transition-potential coupled cluster

Synthesis and characterisation of nanocomposites

Efficient implementation of single-reference algebraic diagrammatic construction theory for charged excitations in molecules and materials

Exploring flavin dynamics in biocatalyst tropB with theory and molecular modeling

Utilizing MD simulation to understand the molecular and structural mechanism underlying the DNA targeting by the transposon-encoded Crispr-cas system

Experimental electron density fueled machine learning algorithm for NCI identification and quantification in protein-ligand interactions

Theoretical and computational study of the role of hyperconjugation in chemical synthesis

Computational identification of trigger bonds in azo-based energetic materials

Theoretical benchmarking of the R-dependent photoluminescence in alkynyl-protected Au22 nanoclusters using TDDFT and TDDFT+TB

Stereochemical analysis of porphyrins to control free radicals for the treatment of periodontal disease

Molecular dynamics study of annexin A1-S100A11 heterotetrameric complex

Explicit hydration of SiF5- and SiF62-

Perturbation theory analysis of an approximate ring-coupled cluster doubles method: Insights from minimal basis models

Erythrinin C, from the root of Pueraria peduncularis, is a potential antagonist against DHODH, a therapeutic target in acute Myeloid Leukemia: An in silico study

Prediction of molecular energy using Coulomb matrix and graph neural network

Computational studies of the properties and activities of selected trisubstituted benzimidazoles as potential antitubercular drugs inhibiting MTBFtsZ polymerization

Generating a coarse-grain annexin A2 model with dynamics comparable to atomistic simulations

Periodic equation-of-motion coupled-cluster theory for accurate exciton properties in solids

Microscopic relationship between water access and protein-ligand dissociation

Interactions of the kinesin-5 motor domain and tubulins

Molecular dynamics simulations of the self-assembly of sequence-defined singly and triply charged polypeptoids in aqueous solution

Computing better electronic excited states with a semi-empirical integral correction to time-dependent density functional theory plus tight-binding (TD-DFT+TB)

Investigating the impact of anion pairing and isomerization on the energies of dicyclopentadiene and dihydrodicyclopentadiene

Change-detection-aided processing of molecular dynamics trajectories

Non-adiabatic ring polymer molecular dynamics with spin mapping variables: A novel method to study nonadiabatic dynamics

Molecular dynamics simulations unravel the mysteries of unstable hemoglobin diseases

Deep-sea biophysics: How adaptations to pressure affect the stability and conformational dynamics of enzymes in extremophiles

Towards a computational screening pipeline for leave-one-out green fluorescent protein-based biosensors

Unexpected similarity between TNF-α and HIV-1 reverse transcriptase binding sites revealed by a 3D computer vision-inspired method

PNOF correlation calculations performance in the conformational analysis of glycine

Synthesis, spectral (FT-IR, NMR) investigations, DFT study, in silico ADMET and molecular docking analysis of 2-amino-4-(4-aminophenyl)thiophene-3-carbonitrile as a potential anti-tubercular agent

Computational methods applied to the discovery of SARS-CoV-2 inhibitors targeting the Spike glycoprotein

Deterministic formulation of the entropic penalty of small molecules binding in the solid state

Development of a user-friendly toolkit for automating chemistry reaction network calculation

Studying G protein-coupled receptors with the fragment molecular orbital method

Computational modeling and machine intelligence for advancing chemical processes

Subpopulations of misfolded proteins commonly bypass chaperones: How it happens at the molecular level

Ligand- and structure-based analysis of bile salt export pump inhibition

Reactivity of vinyl hydroperoxides and new rearrangement pathways in isoprene ozonolysis

Computational investigation of the melanopsin photoreceptor in freshwater and marine turtles

Can cannabinoids activate nuclear receptors? A virtual binding study

Study of structure-property of liquid crystalline phase of biomaterial using computational simulation

Self-organization of mixed-ligand monolayers on silver nanoparticles

Quantitative characterization of CO2-absorbent ionic liquids using molecular dynamics simulation with the interface force field

Mechanistic understanding of the effect of active site size in the dehydrogenation of ethane on highly dispersed Co/SiO2 catalyst

Advancement of computational drug discovery with physics-guided neural networks and human spatial perception

GPU implementation of the three-body constraints in v2RDM-CASSCF

Investigation of solid-state spin defects using fragmentation ab initio methods for applications in quantum technologies

Multi-scaling the CRISPR-Cas revolution from gene editing to viral detection

Hydrogen adsorption on Au-supported Pt and Pd nanoislands: Insight from DFT calculations

Computational investigations of dichloromethane ligand substitution in the enantiopure cation [(η5-C5H5)Re(NO)(PPh3)(ClCH2Cl)]+

Elucidating the dynamics of TFIIH in the NER complex

A new coarse-grained water model with temperature transferability and structural correlations at low-temperature regimes

Quantum mechanical investigation of chemical bonds in diatomic molecules under pressure

Computational study of Ca-, Mg-, Al-ions and flow batteries

Investigating the binding of lipids to TRPV1 channels and their role in gating via computation

Oxidative dehydrogenation of propane by monomeric vanadium supported on the NU1000 metal organic framework

Molecular dynamics simulations of temperature and concentration dependence of structure and ionic mobility in diglyme-based Sodium-Ion electrolytes

Study of electronic resonances with quantum chemical methods

Thermodynamic evaluation of borane molecules in boron neutron-capture treatment

Computational study of ternary sulfuric acid clusters

Hydrogen bonding in the HCN●●●HX series (X = F, Cl, Br, I)

Influence of Ne, Ar and Kr atoms on the structures, energetics and vibrational frequencies of small water clusters

Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction

Molecular dynamics simulations of the interactions of N- and C- terminal peptides of serum albumin with graphene bilayers

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

Understanding electronic structure and bonding in a Bis-anthracene uranium dimer

Theoretical study of electron relaxation dynamics in Au20(SCH3)16

Polarization of three water clusters in quantum mechanical/molecular mechanical (QM/MM) calculations reveal a novel reaction mechanism for malonate decarboxylation

ACS COMP Poster Session

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Machine learning-guided quantum dot synthesis in flow