Cargando…

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB

[Image: see text] A fast and accurate operational model of electron density is crucial in many scientific disciplines including crystallography, molecular biology, pharmaceutical, and structural chemistry. In quantum crystallography, the aspherical refinement of crystal structures is becoming increa...

Descripción completa

Detalles Bibliográficos
Autores principales:	Jha, Kunal Kumar, Gruza, Barbara, Sypko, Aleksandra, Kumar, Prashant, Chodkiewicz, Michał Leszek, Dominiak, Paulina Maria
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9400107/ https://www.ncbi.nlm.nih.gov/pubmed/35943747 http://dx.doi.org/10.1021/acs.jcim.2c00144

Ejemplares similares

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis
por: Rybicka, Paulina Maria, et al.
Publicado: (2022)

Refinement of organic crystal structures with multipolar electron scattering factors
por: Gruza, Barbara, et al.
Publicado: (2020)

Theoretical 3D electron diffraction electrostatic potential maps of proteins modeled with a multipolar pseudoatom data bank
por: Kulik, Marta, et al.
Publicado: (2022)

Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off
por: Jha, Kunal Kumar, et al.
Publicado: (2023)

The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method
por: Budniak, Urszula Anna, et al.
Publicado: (2022)

Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case Study for HIV-1 Protease
por: Kumar, Prashant, et al.
Publicado: (2021)

In Regard to Mattes et al.
por: Rowley, Jared P., et al.
Publicado: (2022)

The digital matte painting handbook
por: Mattingly, David B
Publicado: (2011)

First person – Matt Johansen
Publicado: (2021)

Matte painting : un nicho para el diseño de la comunicación visual
por: Jurado Cruces, Melany Haydeé
Publicado: (2012)

Matt Gibson: The blueprints of tissue architecture
por: Short, Ben
Publicado: (2009)

Antihydrogen formation dynamics in a multipolar neutral anti-atom trap
por: Andresen, G.B., et al.
Publicado: (2010)

Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions
por: Triestram, Lena, et al.
Publicado: (2023)

Spotlight on early-career researchers: an interview with Matt Field
Publicado: (2019)

Small‐scale genetic structure and mating patterns in an extensive sessile oak forest (Quercus petraea (Matt.) Liebl.)
por: Eusemann, Pascal, et al.
Publicado: (2021)

Hirshfeld atom like refinement with alternative electron density partitions
por: Chodkiewicz, Michał Leszek, et al.
Publicado: (2020)

Unexpected Attraction of Polarotactic Water-Leaving Insects to Matt Black Car Surfaces: Mattness of Paintwork Cannot Eliminate the Polarized Light Pollution of Black Cars
por: Blaho, Miklos, et al.
Publicado: (2014)

ANTIGENIC DIFFERENCES BETWEEN MATT HEMOLYTIC STREPTOCOCCI AND THEIR GLOSSY VARIANTS
por: Lancefield, R. C., et al.
Publicado: (1928)

Matt: Local Flexibility Aids Protein Multiple Structure Alignment
por: Menke, Matthew, et al.
Publicado: (2008)

Human visual cortical responses to specular and matte motion flows
por: Kam, Tae-Eui, et al.
Publicado: (2015)

Matt Polyurethane Coating: Correlation of Surface Roughness on Measurement Length and Gloss
por: Yong, Qiwen, et al.
Publicado: (2020)

Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
por: Kumar, Prashant, et al.
Publicado: (2018)

Multipolar representation of protein structure
por: Gramada, Apostol, et al.
Publicado: (2006)

Measurements of multipolarities in $^{225}$Ra
por: Andersen, E, et al.
Publicado: (1988)

Multipolar electrode spline embolization
por: Hussain, Mohammad A., et al.
Publicado: (2017)

Complete Genome Sequences of Cluster F Mycobacteriophages EleanorGeorge, Mattes, and Spikelee
por: Jacob, Christina, et al.
Publicado: (2019)

Double down on prevention: Open letter to Matt Hancock on the future of public health
Publicado: (2020)

CFD-DEM models for matte droplet settling in a flash smelting settler
por: Jylhä, Jani-Petteri, et al.
Publicado: (2023)

Electron density is not spherical: the many applications of the transferable aspherical atom model
por: Kulik, Marta, et al.
Publicado: (2022)

Multipolar corrections in the regular cells of the LHC
por: Galluccio, F, et al.
Publicado: (1990)

An Estimate of Multipolar Errors in the LHC Dipoles
por: Todesco, Ezio, et al.
Publicado: (2002)

Designing Multipolar Resonances in Dielectric Metamaterials
por: Butakov, Nikita A., et al.
Publicado: (2016)

The quantum-optics Hamiltonian in the Multipolar gauge
por: Rousseau, Emmanuel, et al.
Publicado: (2017)

Unveiling hidden multipolar orders with magnetostriction
por: Patri, Adarsh S., et al.
Publicado: (2019)

Multipolar Pseudochirality-Induced Optical Torque
por: Achouri, Karim, et al.
Publicado: (2023)

TYPE-SPECIFIC ANTIGENS, M AND T, OF MATT AND GLOSSY VARIANTS OF GROUP A HEMOLYTIC STREPTOCOCCI
por: Lancefield, Rebecca C.
Publicado: (1940)

RoMoMatteR: Empowering Roma Girls’ Mattering through Reproductive Justice
por: Garcia-Ramirez, Manuel, et al.
Publicado: (2020)

Saclay: Restructuring
Publicado: (1991)

Corporate restructuring
por: Eckbo, B Espen, et al.
Publicado: (2013)

Restarting LDLT During COVID-19: Early Results After Restructuring
por: Jha, Sandeep K., et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_itbkuleat5ridbk6spr1lcr7kq