Results 61 to 70 of about 551,409 (217)

Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance

, 2014
Many natural products and biosynthetic intermediates contain isoprenoid chains. Isoprenoid chains are believed to interact with some proteins in the biological systems, but such interactions remain poorly understood. Here labdenediol diphosphate synthase
Zhao, Zongbao Kent, Zhang, Yixin, 刘武军, Liu, Wujun, Yang, Wei   +4 more
core   +1 more source

Docking approaches for modeling multi-molecular assemblies [PDF]

, 2020
Computational docking approaches aim to overcome the limited availability of experimental structural data on protein–protein interactions, which are key in biology.
Rosell, Mireia, Fernández-Recio, Juan, Fernández-Recio, Juan [0000-0002-3986-7686]   +2 more
core   +1 more source

DREAM-in-CDM Approach and Identification of a New Generation of Anti-inflammatory Drugs Targeting mPGES-1

Scientific Reports, 2020
Microsomal prostaglandin E2 synthase-1 (mPGES-1) is known as an ideal target for next generation of anti-inflammatory drugs without the side effects of currently available anti-inflammatory drugs.
Shuo Zhou, Ziyuan Zhou, Kai Ding, Yaxia Yuan, Charles Loftin, Fang Zheng, Chang-Guo Zhan   +6 more
doaj   +1 more source

Guidebook on molecular modeling in drug design /

, 1996
Specially designed computer software is revolutionizing procedures for structured or rational drug design and discovery. The Guidebook on Molecular Modeling in Drug Design serves as a manual for the analysis ofmolecular structure and the correlation of ...
Cohen, N. Claude.
core  

Oxazolidine-2-thiones: A molecular modeling study

, 2004
Two oxazolidine-2-thiones, thio-analogs of linezolid, were synthesized and their antibacterial properties evaluated. Unlike oxazolidinones, the thio-analogs did not inhibit the growth of Gram positive bacteria. A molecular modeling study has been carried
Neha Gandhi, Braj B. Lohray, Brijesh K. Srivastava, Gandhi, Neha, Lohray, Vidya B., Vidya B. Lohray, Lohray, Braj B., Srivastava, Brijesh K.   +7 more
core   +1 more source

Ion modeling and ligand-protein binding calculation with a polarizable force field

, 2009
textSpecific recognition of ligands including metal ions by proteins is the key of many crucial biological functions and systems. Accurate prediction of the binding strength not only sheds light on the mechanism of the molecular recognition but also ...
Jiao, Dian
core  

Molecular-level kinetic modeling of conventional and unconventional hydroprocessing feedstocks

, 2019
Klein, Michael T.Hydroprocessing is a catalytic upgrading process in a hydrogen-rich environment that is commonly used to remove impurities, saturate carbon-carbon bonds, and sometimes break carbon-carbon bonds.
Agarwal, Pratyush
core   +1 more source

Molecular electronics device modeling for system design. [PDF]

, 2007
We have used the Breit-Wigner resonance formula to model a class of molecular electronics devices with the aim to establish an abstract model for a molecular electronic device that can be used in a general cross bar architecture of future nanoelectronic ...
Bailey, Stephen, Steven Bailey, Lei, Ci, Colin Lambert, Pamunuwa, Dinesh B, Ci Lei, Dinesh Pamunuwa, Pamunuwa, Dinesh B., Lambert, Colin   +8 more
core   +1 more source

Quantum photonic base states : concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes

, 2014
Four fundamental aspects bearing on molecular simulations are considered: (1) A different perception of quantum states; mappings from abstract Hilbert space down to laboratory levels; (2) Introduction of photon number Fock space; photonic bases tie ...
Tapia, Orlando,
core   +1 more source

Testing the predictive power of reverse screening to infer drug targets, with the help of machine learning

Communications Chemistry
Estimating protein targets of compounds based on the similarity principle—similar molecules are likely to show comparable bioactivity—is a long-standing strategy in drug research. Having previously quantified this principle, we present here a large-scale
Antoine Daina, Vincent Zoete
doaj   +1 more source