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Biomolecular Modeling and Simulation: A Prospering Multidisciplinary Field
Annual Review of Biophysics ( IF 10.4 ) Pub Date : 2021-05-06 , DOI: 10.1146/annurev-biophys-091720-102019
Tamar Schlick 1, 2, 3 , Stephanie Portillo-Ledesma 1 , Christopher G Myers 1 , Lauren Beljak 4 , Justin Chen 4 , Sami Dakhel 4 , Daniel Darling 4 , Sayak Ghosh 4 , Joseph Hall 4 , Mikaeel Jan 4 , Emily Liang 4 , Sera Saju 4 , Mackenzie Vohr 4 , Chris Wu 4 , Yifan Xu 4 , Eva Xue 4
Affiliation  

We reassess progress in the field of biomolecular modeling and simulation, following up on our perspective published in 2011. By reviewing metrics for the field's productivity and providing examples of success, we underscore the productive phase of the field, whose short-term expectations were overestimated and long-term effects underestimated. Such successes include prediction of structures and mechanisms; generation of new insights into biomolecular activity; and thriving collaborations between modeling and experimentation, including experiments driven by modeling. We also discuss the impact of field exercises and web games on the field's progress. Overall, we note tremendous success by the biomolecular modeling community in utilization of computer power; improvement in force fields; and development and application of new algorithms, notably machine learning and artificial intelligence. The combined advances are enhancing the accuracy andscope of modeling and simulation, establishing an exemplary discipline where experiment and theory or simulations are full partners.

中文翻译:


生物分子建模与模拟:一个蓬勃发展的多学科领域

我们根据 2011 年发表的观点,重新评估生物分子建模和模拟领域的进展。通过审查该领域生产力的指标并提供成功的例子,我们强调了该领域的生产力阶段,其短期预期被高估了且长期影响被低估。这些成功包括结构和机制的预测;对生物分子活动产生新的见解;建模和实验之间蓬勃发展的合作,包括建模驱动的实验。我们还讨论了野外练习和网页游戏对该领域进展的影响。总的来说,我们注意到生物分子建模界在利用计算机能力方面取得了巨大成功;力场的改善;新算法的开发和应用,特别是机器学习和人工智能。这些综合进步正在提高建模和仿真的准确性和范围,建立实验和理论或仿真完全合作的典范学科。

更新日期:2021-05-07
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