Results 51 to 60 of about 6,028,998 (307)

Enhancing protein-protein docking by new approaches to protein flexibility and scoring of docking hypotheses [PDF]

, 2004
Zöllner FG. Enhancing protein-protein docking by new approaches to protein flexibility and scoring of docking hypotheses. Bielefeld (Germany): Bielefeld University; 2004.Für das Verständnis von biologischen Funktionen können Proteindockingverfahren ...
Frank G. Zöllner, Zöllner, Frank Gerrit   +1 more
core  

Adenosine triphosphate as a modulator of protein interactions and stability

FEBS Open Bio, EarlyView.
ATP is best known as the cell's energy currency, but it also shapes how proteins fold, interact, aggregate and form biomolecular condensates. This review explains the emerging physical principles behind these effects, including weak binding to charged protein regions, magnesium‐dependent behaviour and concentration‐dependent control of protein ...
Shuyuan Tan, Robin Curtis
wiley   +1 more source

Advances in Molecular Simulation [PDF]

, 2021
Molecular simulations are commonly used in physics, chemistry, biology, material science, engineering, and even medicine. This book provides a wide range of molecular simulation methods and their applications in various fields.

core   +1 more source

Integration of network pharmacology, molecular docking and molecular dynamics simulation to explore active ingredients and mechanism of sparganii rhizoma on lung cancer

Pakistan Journal of Pharmaceutical Sciences
Background: With high incidence and mortality rates, lung cancer has brought a huge burden to patients' families and society. Sparganii Rhizoma, a famous anti-cancer herb, has demonstrated good effects on lung cancer.
Wei Chang, Bingxuan Niu, Xuxu Yan, Chenyang Hu   +3 more
doaj   +1 more source

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

Trans-Disciplinary Protein Binding Of Drug: Docking Approach [PDF]

, 2011
The purpose of present work is to introduce the binding of existing drugs to the trans-disciplinary protein with the help of docking procedures. Docking procedures allows virtually screening a database of compounds and predict the strongest binder based ...
Ajeet Ajeet
core  

Computational Discovery of Novel Monkeypox Virus DNA Polymerase Inhibitors from the Zinc20 Database

Current Issues in Molecular Biology
Monkeypox virus (MPXV) is emerging as a global public health concern due to its nature of spread. There are limited treatment options, as the sole drug for treatment is lacking, highlighting the need for new therapeutic options. The use of computer-aided
Ghaith H. Mansour, Belal Alshomali, Adam Mustapha, Diya Hasan, Maissa’ T. Shawagfeh, Laila Alsawalha, Wafaa Husni Odeh, O’la Ahmad Al-Fawares, Lara Al-Smadi, Muna M. Abbas, Mu’ad Al Zuabe, Mohd Effendy Abd Wahid   +11 more
doaj   +1 more source

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Indonesian Journal of Chemistry, 2020
Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo   +2 more
doaj   +1 more source

Docking and Molecular Dynamic Investigations of Phenylspirodrimanes as Cannabinoid Receptor-2 Agonists

Molecules, 2022
Cannabinoid receptor ligands are renowned as being therapeutically crucial for treating diverse health disorders. Phenylspirodrimanes are meroterpenoids with unique and varied structural scaffolds, which are mainly reported from the Stachybotrys genus ...
Abdelsattar M. Omar, Anfal S. Aljahdali, Martin K. Safo, Gamal A. Mohamed, Sabrin R. M. Ibrahim   +4 more
doaj   +1 more source