Cargando…

Quantitative molecular simulations

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular interactions. The present perspective provides an overview...

Descripción completa

Detalles Bibliográficos
Autores principales:	Töpfer, Kai, Upadhyay, Meenu, Meuwly, Markus
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9158373/ https://www.ncbi.nlm.nih.gov/pubmed/35593769 http://dx.doi.org/10.1039/d2cp01211a

Ejemplares similares

Energy Redistribution Following CO(2) Formation on Cold Amorphous Solid Water
por: Upadhyay, Meenu, et al.
Publicado: (2022)

Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity
por: Töpfer, Kai, et al.
Publicado: (2022)

Neural network potentials for chemistry: concepts, applications and prospects
por: Käser, Silvan, et al.
Publicado: (2022)

Quantum and quasi-classical dynamics of the C((3)P) + O(2)((3)Σ(−)(g)) → CO((1)Σ(+)) + O((1)D) reaction on its electronic ground state
por: Goswami, Sugata, et al.
Publicado: (2022)

Hydration dynamics and IR spectroscopy of 4-fluorophenol
por: Salehi, Seyedeh Maryam, et al.
Publicado: (2022)

Correction: Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
por: Käser, Silvan, et al.
Publicado: (2022)

Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
por: Käser, Silvan, et al.
Publicado: (2021)

Uncertainty quantification for predictions of atomistic neural networks
por: Vazquez-Salazar, Luis Itza, et al.
Publicado: (2022)

Molecular simulations of the interfacial properties in silk–hydroxyapatite composites
por: López Barreiro, Diego, et al.
Publicado: (2022)

In silico simulations of erythrocyte aquaporins with quantitative in vitro validation
por: Chan, Ruth, et al.
Publicado: (2020)

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size
por: El Hage, Krystel, et al.
Publicado: (2018)

The C((3)P) + O(2)((3)Σ(g)(−)) → CO(2) ↔ CO((1)Σ(+)) + O((1)D)/O((3)P) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K
por: San Vicente Veliz, Juan Carlos, et al.
Publicado: (2021)

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'
por: El Hage, Krystel, et al.
Publicado: (2019)

Molecular latent space simulators
por: Sidky, Hythem, et al.
Publicado: (2020)

A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy
por: Davis, Caitlin M., et al.
Publicado: (2018)

Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations
por: Greif, Michael, et al.
Publicado: (2015)

Digital quantum simulation of molecular vibrations
por: McArdle, Sam, et al.
Publicado: (2019)

Molecular dynamics simulation of an entire cell
por: Stevens, Jan A., et al.
Publicado: (2023)

Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors
por: Fu, Ying, et al.
Publicado: (2019)

The pnictogen bond: a quantitative molecular orbital picture
por: de Azevedo Santos, Lucas, et al.
Publicado: (2021)

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes
por: Dubey, Kshatresh Dutta, et al.
Publicado: (2021)

Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations
por: Zhang, Shitao, et al.
Publicado: (2021)

Quantitative study of the pyrolysis of levoglucosan to generate small molecular gases
por: Guo, Shuai, et al.
Publicado: (2019)

Machine learning molecular dynamics for the simulation of infrared spectra
por: Gastegger, Michael, et al.
Publicado: (2017)

Erratum: “Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations” [Struct. Dyn. 2, 035102 (2015)]
por: Greif, Michael, et al.
Publicado: (2016)

Analysis of aptamer-target binding and molecular mechanisms by thermofluorimetric analysis and molecular dynamics simulation
por: Zhang, Hong-Li, et al.
Publicado: (2023)

Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
por: Kilaj, Ardita, et al.
Publicado: (2023)

Capturing coacervate formation and protein partition by molecular dynamics simulation
por: Liu, Yang, et al.
Publicado: (2022)

From cellulose to kerogen: molecular simulation of a geological process
por: Atmani, Lea, et al.
Publicado: (2017)

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations
por: La Penna, Giovanni, et al.
Publicado: (2018)

Molecular dynamics simulation of four typical surfactants in aqueous solution
por: Shi, Peng, et al.
Publicado: (2019)

Molecular dynamics simulations of Y(iii) coordination and hydration properties
por: Zhang, Xiaolin, et al.
Publicado: (2019)

Formally exact simulations of mesoscale exciton dynamics in molecular materials
por: Varvelo, Leonel, et al.
Publicado: (2021)

Integration of Machine Learning and Coarse-Grained Molecular Simulations for Polymer Materials: Physical Understandings and Molecular Design
por: Nguyen, Danh, et al.
Publicado: (2022)

Molecular dynamics simulations of cyanine dimers attached to DNA Holliday junctions
por: Biaggne, Austin, et al.
Publicado: (2022)

Current and emerging opportunities for molecular simulations in structure-based drug design
por: Michel, Julien
Publicado: (2014)

Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulphate
por: Nikam, Rohit, et al.
Publicado: (2018)

CherryPicker: An Algorithm for the Automated Parametrization of Large Biomolecules for Molecular Simulation
por: Welsh, Ivan D., et al.
Publicado: (2019)

Accelerated Molecular Dynamics Simulation for Helical Proteins Folding in Explicit Water
por: Duan, Lili, et al.
Publicado: (2019)

Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations
por: Chew, Alex K., et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_cuamq5svsq7r3p5juhdm8uva8n