Rezultati pretrage - "molecular dynamics"

The identification of potent dual-target monopolar spindle 1 (MPS1) and histone deacetylase 8 (HDAC8) inhibitors through pharmacophore modeling, molecular docking, molecular dynamics simulations, and biological evaluation od Huilian Hua, Lixia Guan, Bo Pan, Junyi Gao, Yifei Geng, Miao-Miao Niu, Zhiqin Li, Jindong Li

Connect to this object online.

New spiro-indeno[1,2-b]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights od Assem Barakat, Saeed Alshahrani, Abdullah Mohammed Al-Majid, Abdullah Saleh Alamary, Matti Haukka, Marwa M. Abu-Serie, Luis R. Domingo, Sajda Ashraf, Zaheer Ul-Haq, Mohamed S. Nafie, Mohamed Teleb

Connect to this object online.

Handbook of Stillinger-Weber Potential Parameters for Two-Dimensional Atomic Crystals

Teme: “…molecular dynamics simulation, empirical potential, pacs: 78.20.bh, 63.22.…”
DOAB: download the publication
DOAB: description of the publication

Discovery of Novel and Highly Potent Inhibitors of SARS CoV-2 Papain-Like Protease Through Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamics Simulations, and Biological Evaluation od Xiaoyan Tian, Quanfeng Zhao, Xiaohong Chen, Zhe Peng, Xiaodan Tan, Qin Wang, Lin Chen, Yang Yang

Connect to this object online.

Evaluating the Physicochemical Properties-Activity Relationship and Discovering New 1,2-Dihydropyridine Derivatives as Promising Inhibitors for PIM1-Kinase: Evidence from Principal Component Analysis, Molecular Docking, and Molecular Dynamics Studies od Hanna Dib, Mahmoud Abu-Samha, Khaled Younes, Mohamed A. O. Abdelfattah

Connect to this object online.

Crystal Structure of the Monomeric Extracellular Domain of α9 Nicotinic Receptor Subunit in Complex With α-Conotoxin RgIA: Molecular Dynamics Insights Into RgIA Binding to α9α10 Nicotinic Receptors od Marios Zouridakis, Athanasios Papakyriakou, Igor A. Ivanov, Igor E. Kasheverov, Igor E. Kasheverov, Victor Tsetlin, Victor Tsetlin, Socrates Tzartos, Socrates Tzartos, Petros Giastas

Connect to this object online.

Anti-Tubercular Properties of 4-Amino-5-(4-Fluoro-3- Phenoxyphenyl)-4<i>H</i>-1,2,4-Triazole-3-Thiol and Its Schiff Bases: Computational Input and Molecular Dynamics od Katharigatta N. Venugopala, Mahmoud Kandeel, Melendhran Pillay, Pran Kishore Deb, Hassan H. Abdallah, Mohamad Fawzi Mahomoodally, Deepak Chopra

Connect to this object online.

Discovery of novel and potent dual-targeting AXL/HDAC2 inhibitors for colorectal cancer treatment via structure-based pharmacophore modelling, virtual screening, and molecular docking, molecular dynamics simulation studies, and biological evaluation od Xiao Qiao, Xiangyu Wu, Shutong Chen, Miao-Miao Niu, Huilian Hua, Yan Zhang

Connect to this object online.

Towards Selective Binding to the GLUT5 Transporter: Synthesis, Molecular Dynamics and In Vitro Evaluation of Novel C-3-Modified 2,5-Anhydro-<span style="font-variant: small-caps">D</span>-mannitol Analogs od Natasha Rana, Marwa A. Aziz, Ahmed K. Oraby, Melinda Wuest, Jennifer Dufour, Khaled A. M. Abouzid, Frank Wuest, F. G. West

Connect to this object online.

Corrigendum: Crystal structure of the monomeric extracellular domain of α9 nicotinic receptor subunit in complex with α-conotoxin RgIA: Molecular dynamics insights into RgIA binding to α9α10 nicotinic receptors od Marios Zouridakis, Athanasios Papakyriakou, Igor A. Ivanov, Igor E. Kasheverov, Igor E. Kasheverov, Victor Tsetlin, Victor Tsetlin, Socrates Tzartos, Socrates Tzartos, Petros Giastas

Connect to this object online.

High throughput virtual screening and validation of Plant-Based EGFR L858R kinase inhibitors against Non-Small cell lung Cancer: An integrated approach Utilizing GC-MS, network Pharmacology, Docking, and molecular dynamics od Kun Gao, Zujian Chen, Na Zhang, Pu Jiang

Connect to this object online.

Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design

Teme: “…molecular dynamics…”
DOAB: download the publication
DOAB: description of the publication

Multiscale Modeling from Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations

Teme: “…molecular dynamics simulations…”
DOAB: download the publication
DOAB: description of the publication

Advances in Computer Simulation Studies on Crystal Growth od Hiroki Nada (Ed.)

Teme: “…molecular dynamics simulation…”
DOAB: download the publication
DOAB: description of the publication

Engineering Synthetic Metabolons: From Metabolic Modelling to Rational Design of Biosynthetic Devices od Zoran Nikoloski

Teme: “…molecular dynamics simulations…”
DOAB: download the publication
DOAB: description of the publication

Molecular Modeling in Drug Design od Wade, Rebecca

Teme: “…molecular dynamics simulation…”
DOAB: download the publication
DOAB: description of the publication

Machine Learning in Biomolecular Simulations

Teme: “…molecular dynamics computer simulation…”
DOAB: description of the publication

Topology of Disordered Networks and their Applications

Teme: “…molecular dynamics…”
DOAB: download the publication
DOAB: description of the publication

Folded Synthetic Peptides for Biomedical Applications

Teme: “…molecular dynamics…”
DOAB: download the publication
DOAB: description of the publication

Modeling and Simulation of Lipid Membranes

Teme: “…molecular dynamics…”
DOAB: download the publication
DOAB: description of the publication