Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations

Towards dynamic pharmacophore models through the use of coarse grained molecular dynamic simulations

<p>Computer aided drug design (CADD) plays a crucial role in the drug discovery pipeline e.g. in virtual screening of chemical databases, <em>de novo</em> drug design, and lead optimization. Due to the increased numbers of protein structures elucidated, structure-based methods f...

Deskribapen osoa

Xehetasun bibliografikoak
Egile nagusia:	Michelarakis, N
Beste egile batzuk:	Sansom, M
Formatua:	Thesis
Argitaratua:	2019

Antzeko izenburuak

Coarse-grained molecular dynamics simulations of biomolecules
nork: Ken Takahashi, et al.
Argitaratua: (2014-03-01)

Coarse-grained molecular dynamics simulations of biomolecules
nork: Ken Takahashi, et al.
Argitaratua: (2014-03-01)

Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications
nork: Choon-Peng Chng, et al.
Argitaratua: (2008-03-01)

Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications
nork: Lee-Wei Yang, et al.
Argitaratua: (2008-01-01)

Dissipative particle dynamics for advanced coarse-grained molecular dynamics simulation
nork: Emadaldin Moeendarbary
Argitaratua: (2010)

Coarse-Grained Modeling and Molecular Dynamics Simulations of Ca2+-Calmodulin
nork: Jules Nde, et al.
Argitaratua: (2021-08-01)

Isotropic compression simulation of kaolinite using coarse-grained molecular dynamics
nork: Nakamichi Yohei, et al.
Argitaratua: (2024-01-01)

Coarse-grained molecular dynamics simulations of membrane proteins and peptides.
nork: Bond, P, et al.
Argitaratua: (2007)

Exploring TRPC3 Interaction with Cholesterol through Coarse-Grained Molecular Dynamics Simulations
nork: Amy Clarke, et al.
Argitaratua: (2022-06-01)

Design and simulation of the liposomal model by using a coarse-grained molecular dynamics approach towards drug delivery goals
nork: Jalil Parchekani, et al.
Argitaratua: (2022-02-01)

Coarse-graining auto-encoders for molecular dynamics
nork: Wang, Wujie, et al.
Argitaratua: (2020)

Coarse-Grained Molecular Dynamics Modelling of a Magnetic Polymersome
nork: Aleksandr Ryzhkov, et al.
Argitaratua: (2018-09-01)

Evaporation kinetics of nano water droplets using coarse-grained molecular dynamic simulations
nork: Kieu, Hieu Trung, et al.
Argitaratua: (2021)

Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning
nork: Fu, Xiang
Argitaratua: (2022)

Peptide nanopores and lipid bilayers: interactions by coarse-grained molecular-dynamics simulations.
nork: Klingelhoefer, J, et al.
Argitaratua: (2009)

Coarse-grained molecular dynamics simulation of wettability and bleed out of capillary underfill
nork: Hiroshi Ito, et al.
Argitaratua: (2021-04-01)

Protein-protein interactions by coarse-grain molecular dynamics
nork: Hall, B, et al.
Argitaratua: (2007)

Rapid thermal equilibration in coarse-grained molecular dynamics
nork: Gill, S, et al.
Argitaratua: (2006)

Modeling crowd dynamics through coarse-grained data analysis
nork: Sebastien Motsch, et al.
Argitaratua: (2018-11-01)

Recent Progress towards Chemically-Specific Coarse-Grained Simulation Models with Consistent Dynamical Properties
nork: Joseph F. Rudzinski
Argitaratua: (2019-08-01)

Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization
nork: André P. Carvalho, et al.
Argitaratua: (2022-03-01)

Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations.
nork: Cheng Tan, et al.
Argitaratua: (2022-04-01)

Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations
nork: Yeon Ju Go, et al.
Argitaratua: (2023-01-01)

Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations.
nork: Yeon Ju Go, et al.
Argitaratua: (2023-01-01)

Coarse-grained molecular dynamics simulations of immobilized micelle systems and their interactions with hydrophobic molecules
nork: Gokhale, Devashish, et al.
Argitaratua: (2022)

Coarse-grained molecular dynamics simulations of the energetics of helix insertion into a lipid bilayer.
nork: Bond, P, et al.
Argitaratua: (2008)

Partial Unwrapping and Histone Tail Dynamics in Nucleosome Revealed by Coarse-Grained Molecular Simulations.
nork: Hiroo Kenzaki, et al.
Argitaratua: (2015-08-01)

Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
nork: Yuan-Wei Ma, et al.
Argitaratua: (2021-08-01)

Effects of lipids on the activity and structural dynamics of gamma secretase: A study using coarse-grained molecular dynamics simulations
nork: Ahmad Sajjad, et al.
Argitaratua: (2024-07-01)

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
nork: Jiang Wang, et al.
Argitaratua: (2019-04-01)

Mapping Cholesterol Interaction Sites on Serotonin Transporter through Coarse-Grained Molecular Dynamics.
nork: Mariarosaria Ferraro, et al.
Argitaratua: (2016-01-01)

Dynamics of the Glycophorin A Dimer in Membranes of Native-Like Composition Uncovered by Coarse-Grained Molecular Dynamics Simulations.
nork: Nadine Flinner, et al.
Argitaratua: (2015-01-01)

Coarse-graining molecular dynamics: stochastic models with non-Gaussian force distributions
nork: Erban, R
Argitaratua: (2019)

interaction of phospholipase A2 with a phospholipid bilayer: Coarse−grained molecular dynamics simulations
nork: Wee, C, et al.
Argitaratua: (2008)

The interaction of phospholipase A2 with a phospholipid bilayer: coarse-grained molecular dynamics simulations.
nork: Wee, C, et al.
Argitaratua: (2008)

CGDB: a database of membrane protein/lipid interactions by coarse-grained molecular dynamics simulations.
nork: Chetwynd, A, et al.
Argitaratua: (2008)

Differential Interaction of Antimicrobial Peptides with Lipid Structures Studied by Coarse-Grained Molecular Dynamics Simulations
nork: Galo E. Balatti, et al.
Argitaratua: (2017-10-01)

Corrigendum: Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
nork: Yuan-Wei Ma, et al.
Argitaratua: (2022-06-01)

Combination of coarse-grained molecular dynamics simulations and small-angle X-ray scattering experiments
nork: Toru Ekimoto, et al.
Argitaratua: (2019-11-01)

Coarse Grained Molecular Dynamic Simulations for the Study of TNF Receptor Family Members' Transmembrane Organization
nork: Mauricio P. Sica, et al.
Argitaratua: (2021-01-01)