2019 Fall National Meeting

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

American Chemical Society

COMP Poster Session

Non-covalent interactions in carbonyl complexes of Mn: Theoretical QTAIM study

How does prenylated flavin mononucleotide biosynthesis occur? Computational study

Design and integration of mutual supply network for ethylene feedstock

Computational investigation of domain registration of membrane rafts

How to fix CO2 with four amino acids: Enoyl-CoA carboxylase/reducase QM/MM study

Chemical activation and allosteric modulation of mechanosensitive Piezo1 channel

Beyond property prediction: What can machine learning do for virtual screening of transition metal complex space?

Excitation energies from linear response theories with localized orbitals scaling correction in density functional theory

Geometric approach toward identifying stable parameters for network Hamiltonians governing amyloid fibril formation

Quantum cluster growth: Explicit approach towards solvation free energies

Embedded cluster density approximation for exchange-correlation energy

Meta-dynamics-based conformational sampling with semi-empirical tight-binding methods

Protein-ligand pose and affinity prediction: Case study on BACE1 cyclic ligand dataset in D3R Grand Challenge 4

Improvements in symmetry-adapted perturbation theory (SAPT): Accurate separation of polarization and charge transfer terms

Quantum mechanical studies of the depolymerization of lignin by the ZnCl2: Ethylene glycol deep eutectic solvent (DES)

Data analysis of various homo-peptide repeats in proteins associated with degenerative diseases

Evidence for nitrogen-fluorine halogen bonding in silver-initiated fluorination reactions

Performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries of mimima and transitions states

Absolute binding free energies from binding free energies to multiple rigid receptor conformations

Multi-state QM/QM extrapolation of UV/Vis absorption spectra with point charge embedding

Assessing the conformational equilibrium of carboxylic acid via quantum mechanical and molecular dynamics studies on acetic acid

Protracted colored noise dynamics in polymer simulation

Probing binding modes of dye molecules on semiconductor surface and their dynamics

Modeling crystallization pathways of polymorphic materials: Enhanced sampling techniques and method development

Probing the early stage of aggregation of low molecular weight gelator (12-hydroxyoctadecanamide) in organic solvents

Thermal adiabatic connection for the uniform gas

Intrinsic conductivity and small polaron formation in normal spinel ZnFe2O4 from first-principles

Comparing the stability of the sarcin/ricin domain and A-form RNA using adaptively biased molecular dynamics

Predicting plasticity of ligand-unbinding transition states for a library of minutes-scale kd inhibitors

Reduced RAM access algorithm for molecular orbital electron repulsion integrals with resolution of the identity applied in post Hartree-Fock methods

Molecular insights into the activity and structural impacts of enzymes across the changing pH environment in marine aerosol particles

Exploration of the potential of mean force (PMF) method applied to the study of protein:ligand binding using the movable type method

Efficient fitting of a density function theory energy curve using active learning

Modeling coordinated conformational changes and interaction networks in alpha subunit of tryptophan synthase

Fitting improper torsion parameters for atomistic force fields

Computational predictions of drug binding kinetics with a multiscale molecular dynamics, Brownian dynamics, and milestoning approach

Mechanisms for the transduction of light and chemical energy into molecular motion

Identification and characterization of small molecule inhibitors of Zika virus glycoprotein E

Connecting wave function and ensemble DFT methods through inversion of model systems

Highly efficient conformational sampling of in vivo SERCA activator CDN1163 for determination of thermal and solvent effects on its excited state properties

Band-gap opening and optical properties of graphene binding with low-concentration fluorine

Using computational chemistry to understand genomes

Controlling emission energies in functionalized carbon nanotubes

Computational analysis of the dimer interface of p53 bound to DNA

Mechanism of spin-dependent electron transfer on ferromagnetic interfaces: Ab initio study

Classification and analysis of privileged scaffolds in protein families

New red-emitting phosphor K3-xRbxSiF7:Mn4+: DFT study and its synthesis

Modelling nonelectrostatic solute-solvent interactions in continuum embedding

Prediction of fluorescence and absorbance of cytidine analogues using time-dependent density functional theory (TDDFT)

Pressure and temperature effects in Escherichia coli and Moritella profunda dihydrofolate reductase

Streamlining the exploration of chemical space for aqueous molecular metal oxides as thin film precursors

Sampling binding modes of flexible ligands using nonequilibrium candidate Monte Carlo

Intermolecular interactions in human HDAC8 crystal structures and the stability of binding modes of co-crystallized inhibitors

Revealing the optoelectronic properties of non-fullerene acceptors and benzodithiophene based polymer donors: Molecular dynamics simulation approach

Calculating 1-octanol/water and hexadecane/water partition coefficients for small molecules

Dynamics and molecular interactions of ssDNA in nucleic acid biosensors with varied surface properties

Exploring magnetic responses of transition metal complexes

Cooperativity effects in multivalent systems: Case study

Modeling the interaction between EG6 coated gold nanoparticles and cytochrome c

Exploring large combinatorial chemical spaces to accelerate drug discovery with multisite λ-dynamics

On the origin of circularly-polarized luminescence from achiral polymers

Clean and simple wave function interpretation with intrinsic bond orbitals: From [F-H-F]− to proton coupled electron transfer in enzymes

Density functional theoretical study on the C-Cl oxidative addition reaction at POP Rh center

Drug design using virtual reality: Free energy calculation of pathways generated from interactive molecular dynamics

How does glycosylation affect small molecule binding on influenza? Roles of electrostatics and sterics examined through Brownian dynamics simulations

Investigating the effects of mutations and post-translational modifications on intrinsic EGFR dynamics using molecular simulations in improved solvation model

Spin-flip EOM-CCSD investigation of g-tensors in spin-frustrated systems

Molecular dynamics simulations reveal the mechanism of agonist ligand binding to ERRα

Towards density functional approximations from coupled cluster correlation energy densities

D3R Grand Challenge 4: Pose prediction and affinity ranking for BACE-1 inhibitors using ligand similarity and MM-GBSA calculations

Multiconfigurational calculations on bimetallic decorated NU-1000 for C–H activation and comparison with DFT

Efficient and accurate estimation of free energy profiles for Kemp elimination reactions

Theoretical design and analysis of high-spin state donor-acceptor (DA) polymers

Improvement of the GEM polarizable water model: Importance of the dispersion energy

On the role of noncovalent interactions in the initial aggregation of dipeptide-based nanostructures

From structure to molecular flux: Predicting compound permeability in Gram-negative bacteria

Protocol for the analysis of vibrational circular dichroism spectra of small molecules using Gaussian and MOE

Automated generation of metal-doped amorphous silica clusters

Absolute binding free energy predictions for heat shock protein 90 (Hsp90) complexes

Conformational analysis and small molecule ligand recognition of the human-specific CHRFAM7A nicotinic receptor implicated in neuropsychiatric disorders

Using domain-aware machine learning to forecast aqueous iodine reactions

Influenza virus glycosylation: Impact on virulence and transmissibility revealed by all-atom mesoscale simulations

Impurities limit the capacitance of carbon-based supercapacitors

Enhanced sampling of hydration states and binding modes in protein-ligand structures with nonequilibrium candidate Monte Carlo simulations

Conformational analysis and investigation of energetics of the human AhR PAS-B domain: Impact on druggability

Understanding the nature of weak interactions between functionalized boranes and N2/O2, promising functional groups for gas separations

Development of massively parallel software for quantum chemistry calculations: SMASH

Docking study of thymine-dimer containing DNA decamer on translesion DNA polymerase zeta from Dictyostelium discoideum

Assessment for the inclusion of liquid-phase chemistry in automatic kinetic model generation

Characterizing the structural and chemical features of biological short hydrogen bonds

Towards predictive chromatography: Computationally directed separations for efficient drug design and production

Computational exploration of spectroscopic and electronic properties of various 2,7-disubstitions of 4,10-dihydropyrrolo[3',2':9,10]phenanthro[4,5-efg]indole (DPPAI)

Consistent method to calculate diffusion coefficients from molecular dynamics simulation

Building upon a mean field platform for excited state quantum chemistry

SkeleDock: New scaffold docking based algorithm

Investigating the role of linkers in the conformation of triazine-based sequence-defined polymers

Combinatorial reaction searches on the PES using KinBot

Molecules mimicking atoms: Case of solvated electron precursors

Effects of the crystal packing of homo-halogenated benzenes on their electronic properties

Computational structure prediction of arylamide foldamer helices encapsulating monosaccharides

COMP Poster Session

No video is available

Non-covalent interactions in carbonyl complexes of Mn: Theoretical QTAIM study