Interview with David A. Case: On force fields, biomolecular modeling, and NMR

IF 0.4 4区化学 Q4 CHEMISTRY, PHYSICAL

Concepts in Magnetic Resonance Part A Pub Date : 2018-02-01 DOI:10.1002/cmr.a.21403

David A. Case, Nikolai R. Skrynnikov

引用次数: 0

Abstract

Prof. David Case is based in the Department of Chemistry and Chemical Biology at Rutgers University. In this interview he speaks about force field development and validation, predictive power of MD models, combining physics-based force fields with empirical scoring functions, MD modeling of disordered proteins and RNA, synergies between MD simulations and NMR measurements, and chemical shift calculations. The video of this interview is available on the YouTube site (URL https://www.youtube.com/watch?v=bumGM1CWA7Y).

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专访David A. Case:论力场、生物分子建模和核磁共振

David Case教授就职于罗格斯大学化学与化学生物学系。在这次采访中，他谈到了力场的发展和验证，MD模型的预测能力，将基于物理的力场与经验评分函数相结合，无序蛋白质和RNA的MD建模，MD模拟与核磁共振测量之间的协同作用，以及化学位移计算。这次采访的视频可以在YouTube网站(网址https://www.youtube.com/watch?v=bumGM1CWA7Y)上找到。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Concepts in Magnetic Resonance Part A 物理-光谱学

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Concepts in Magnetic Resonance Part A brings together clinicians, chemists, and physicists involved in the application of magnetic resonance techniques. The journal welcomes contributions predominantly from the fields of magnetic resonance imaging (MRI), nuclear magnetic resonance (NMR), and electron paramagnetic resonance (EPR), but also encourages submissions relating to less common magnetic resonance imaging and analytical methods. Contributors come from academic, governmental, and clinical communities, to disseminate the latest important experimental results from medical, non-medical, and analytical magnetic resonance methods, as well as related computational and theoretical advances. Subject areas include (but are by no means limited to): -Fundamental advances in the understanding of magnetic resonance -Experimental results from magnetic resonance imaging (including MRI and its specialized applications) -Experimental results from magnetic resonance spectroscopy (including NMR, EPR, and their specialized applications) -Computational and theoretical support and prediction for experimental results -Focused reviews providing commentary and discussion on recent results and developments in topical areas of investigation -Reviews of magnetic resonance approaches with a tutorial or educational approach