Elucidating the conformational change of dengue envelope protein using the Markov state model

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-08-06 DOI:10.1080/08927022.2024.2387126

Dwaipayan Chaudhuri, Satyabrata Majumder, Joyeeta Datta, Kalyan Giri

引用次数: 0

Abstract

Dengue virus, an arbovirus of genus flavivirus, is one of the most prevalent infectious disease causing organisms in the tropical environment leading to numerous deaths every year. The envelope pro...

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利用马尔可夫状态模型阐明登革热包膜蛋白的构象变化

登革热病毒是黄病毒属的一种虫媒病毒，是热带环境中最常见的传染性致病生物之一，每年都会导致无数人死亡。登革热病毒的包膜是...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.