continuum molecular simulation of large conformational changes during ion–channel gating连续体构象变化在离子通道的分子模拟控制.pdfVIP

Continuum Molecular Simulation of Large Conformational Changes during Ion–Channel Gating Ali Nekouzadeh*, Yoram Rudy* Cardiac Bioelectricity and Arrhythmia Center and Department of Biomedical Engineering, Washington University in St. Louis, St. Louis, Missouri, United States of America Abstract A modeling framework was developed to simulate large and gradual conformational changes within a macromolecule (protein) when its low amplitude high frequency vibrations are not concerned. Governing equations were derived as alternative to Lan