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...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй
Үндсэн зохиолч:	Michelarakis, N
Бусад зохиолчид:	Sansom, M
Формат:	Дипломын ажил
Хэвлэсэн:	2019

Ижил төстэй зүйлс

Coarse-grained molecular dynamics simulations of biomolecules
-н: Ken Takahashi, зэрэг
Хэвлэсэн: (2014-03-01)

Coarse-grained molecular dynamics simulations of biomolecules
-н: Ken Takahashi, зэрэг
Хэвлэсэн: (2014-03-01)

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

Coarse-Grained Modeling and Molecular Dynamics Simulations of Ca2+-Calmodulin
-н: Jules Nde, зэрэг
Хэвлэсэн: (2021-08-01)

Isotropic compression simulation of kaolinite using coarse-grained molecular dynamics
-н: Nakamichi Yohei, зэрэг
Хэвлэсэн: (2024-01-01)

Coarse-grained molecular dynamics simulations of membrane proteins and peptides.
-н: Bond, P, зэрэг
Хэвлэсэн: (2007)

Exploring TRPC3 Interaction with Cholesterol through Coarse-Grained Molecular Dynamics Simulations
-н: Amy Clarke, зэрэг
Хэвлэсэн: (2022-06-01)

Design and simulation of the liposomal model by using a coarse-grained molecular dynamics approach towards drug delivery goals
-н: Jalil Parchekani, зэрэг
Хэвлэсэн: (2022-02-01)

Coarse-graining auto-encoders for molecular dynamics
-н: Wang, Wujie, зэрэг
Хэвлэсэн: (2020)

Evaporation kinetics of nano water droplets using coarse-grained molecular dynamic simulations
-н: Kieu, Hieu Trung, зэрэг
Хэвлэсэн: (2021)

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

Peptide nanopores and lipid bilayers: interactions by coarse-grained molecular-dynamics simulations.
-н: Klingelhoefer, J, зэрэг
Хэвлэсэн: (2009)

Protein-protein interactions by coarse-grain molecular dynamics
-н: Hall, B, зэрэг
Хэвлэсэн: (2007)

Rapid thermal equilibration in coarse-grained molecular dynamics
-н: Gill, S, зэрэг
Хэвлэсэн: (2006)

Modeling crowd dynamics through coarse-grained data analysis
-н: Sebastien Motsch, зэрэг
Хэвлэсэн: (2018-11-01)

Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization
-н: André P. Carvalho, зэрэг
Хэвлэсэн: (2022-03-01)

Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations.
-н: Cheng Tan, зэрэг
Хэвлэсэн: (2022-04-01)

Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations
-н: Yeon Ju Go, зэрэг
Хэвлэсэн: (2023-01-01)

Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations.
-н: Yeon Ju Go, зэрэг
Хэвлэсэн: (2023-01-01)

Coarse-grained molecular dynamics simulations of immobilized micelle systems and their interactions with hydrophobic molecules
-н: Gokhale, Devashish, зэрэг
Хэвлэсэн: (2022)

Coarse-grained molecular dynamics simulations of the energetics of helix insertion into a lipid bilayer.
-н: Bond, P, зэрэг
Хэвлэсэн: (2008)

Partial Unwrapping and Histone Tail Dynamics in Nucleosome Revealed by Coarse-Grained Molecular Simulations.
-н: Hiroo Kenzaki, зэрэг
Хэвлэсэн: (2015-08-01)

Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
-н: Yuan-Wei Ma, зэрэг
Хэвлэсэн: (2021-08-01)

Effects of lipids on the activity and structural dynamics of gamma secretase: A study using coarse-grained molecular dynamics simulations
-н: Ahmad Sajjad, зэрэг
Хэвлэсэн: (2024-07-01)

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
-н: Jiang Wang, зэрэг
Хэвлэсэн: (2019-04-01)

Mapping Cholesterol Interaction Sites on Serotonin Transporter through Coarse-Grained Molecular Dynamics.
-н: Mariarosaria Ferraro, зэрэг
Хэвлэсэн: (2016-01-01)

Dynamics of the Glycophorin A Dimer in Membranes of Native-Like Composition Uncovered by Coarse-Grained Molecular Dynamics Simulations.
-н: Nadine Flinner, зэрэг
Хэвлэсэн: (2015-01-01)

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

interaction of phospholipase A2 with a phospholipid bilayer: Coarse−grained molecular dynamics simulations
-н: Wee, C, зэрэг
Хэвлэсэн: (2008)

The interaction of phospholipase A2 with a phospholipid bilayer: coarse-grained molecular dynamics simulations.
-н: Wee, C, зэрэг
Хэвлэсэн: (2008)

CGDB: a database of membrane protein/lipid interactions by coarse-grained molecular dynamics simulations.
-н: Chetwynd, A, зэрэг
Хэвлэсэн: (2008)

Differential Interaction of Antimicrobial Peptides with Lipid Structures Studied by Coarse-Grained Molecular Dynamics Simulations
-н: Galo E. Balatti, зэрэг
Хэвлэсэн: (2017-10-01)

Corrigendum: Fibril Surface-Dependent Amyloid Precursors Revealed by Coarse-Grained Molecular Dynamics Simulation
-н: Yuan-Wei Ma, зэрэг
Хэвлэсэн: (2022-06-01)

Combination of coarse-grained molecular dynamics simulations and small-angle X-ray scattering experiments
-н: Toru Ekimoto, зэрэг
Хэвлэсэн: (2019-11-01)

Entropy production for coarse-grained dynamics
-н: D M Busiello, зэрэг
Хэвлэсэн: (2019-01-01)

Coarse-grained molecular dynamics study of membrane distillation through meso-size graphene channels
-н: Zhang, Hui, зэрэг
Хэвлэсэн: (2020)

Understanding Chromatin Organization and Dynamics with Coarse-Grained Modeling
-н: Liu, Shuming
Хэвлэсэн: (2024)

Coarse graining of spin net models: dynamics of intertwiners
-н: Bianca Dittrich, зэрэг
Хэвлэсэн: (2013-01-01)

Carbon nanotube/detergent interactions via coarse-grained molecular dynamics.
-н: Wallace, E, зэрэг
Хэвлэсэн: (2007)

Nanocars assembly on a surface: coarse-grained molecular dynamics study
-н: M. Vaezi, зэрэг
Хэвлэсэн: (2024-05-01)