The dynamics of proteins is important to all aspects of life, and to many applications where proteins are employed. Whereas the protein structure provides a cue to its function, understanding of proteins and their interactions cannot be complete without understanding their dynamics. Following on protein dynamics by direct measurements is challenging, if at all possible. Computer simulations are often used to bridge the gap between structure and dynamics. The Israeli Nobel Laureates Michael Levitt and Arieh Warshel have been among the pioneers of this field together with Martin Karplus (who won the Nobel Prize on the same occasion), while the theoretical developments from the lab of Shneior Lifson (Laureate of the Israel Prize in Life Sciences) made such studies possible. The Israel Journal of Chemistry has dedicated a special issue (Volume 54, Issue 8–9) that focused on computational molecular biophysics in honor of the 2013 Nobel Prize in Chemistry.

The organization known as CECAM (Centre Européen de Calcul Atomique et Moléculaire) was established more than 50 years ago in Paris with the aim of promoting fundamental research on advanced computational methods and their applications. Not surprisingly, many of those applications are in chemistry. The organization has its headquarters in Lausanne. In addition, 17 nodes work with CECAM to organize meetings, events, workshops and schools dedicated to simulations of atoms and molecules. One of these nodes is hosted by the Tel Aviv University; this is the only CECAM node outside of Europe. This Special Issue follows on a CECAM workshop with the same name which took place in Tel Aviv on October 2019 and was funded also by the Israel Science Foundation.

Since the field of protein simulations has started about 40 years ago, it continues to evolve and advance our understanding of complex chemical systems and therefore various aspects in life sciences. Protein simulations constantly strive to approach longer time scales so that they can be directly compared to experimental measurements. Molecular simulations are often motivated to have biological application in understanding the molecular mechanism of diseases. Nonetheless, quantifying the physical chemistry of such complex molecules is still a major challenge to bridge between the microscopic to the macroscopic world. Another major activity in the field is to study more complex systems whose complexity is linked with their function.

The current volume of protein simulations covers the variety of research activities in this field, reflecting its achievement but also its challenges for the coming years. This volume includes ten articles, of which seven are topical reviews and three are original research articles. Subjects that are discussed include theory, best practices, combination of theory and experiment, and specific applications. The cover art for this issue was designed and drawn by Prof. Menachem (Hemi) Gutman, for which we are grateful. We invite the readers to examine the art and the articles and decide for themselves whether or not this Issue can be judged by its cover.

Ran Friedman, Yaakov Levy

Guest Editors

蛋白质的动力学对于生命的各个方面以及使用蛋白质的许多应用都很重要。尽管蛋白质结构提供了其功能的线索，但如果不了解蛋白质的动力学，就无法完全理解蛋白质及其相互作用。如果可能的话，通过直接测量跟踪蛋白质动力学是具有挑战性的。计算机仿真通常用于弥合结构与动力学之间的鸿沟。以色列诺贝尔奖获得者Michael Levitt和Arieh Warshel与Martin Karplus（同时获得诺贝尔奖）一起是这一领域的先驱，而Shneior Lifson实验室（以色列诺贝尔奖获得者）的理论发展生命科学）使此类研究成为可能。在以色列化学杂志为纪念2013年诺贝尔化学奖而专门发行了一个专刊（第54卷，第8–9期），重点关注计算分子生物物理学。

成立于50年前的CECAM组织（欧洲欧洲计算中心和分子中心）成立于巴黎，其宗旨是促进对高级计算方法及其应用的基础研究。毫不奇怪，其中许多应用是化学领域。该组织的总部设在洛桑。此外，有17个节点与CECAM合作组织会议，活动，专题讨论会和专门研究原子和分子模拟的学校。这些节点之一由特拉维夫大学托管；这是欧洲以外的唯一CECAM节点。该特刊是继2019年10月在特拉维夫举行的同名CECAM研讨会之后，该研讨会也得到了以色列科学基金会的资助。

自大约40年前蛋白质模拟领域开始以来，它就不断发展并增进了我们对复杂化学系统以及生命科学各个方面的理解。蛋白质模拟一直在努力寻求更长的时间尺度，以便可以将它们直接与实验测量结果进行比较。分子模拟通常被激发去生物学上理解疾病的分子机制。尽管如此，量化此类复杂分子的物理化学仍然是在微观世界与宏观世界之间架起桥梁的主要挑战。该领域的另一项主要活动是研究更为复杂的系统，这些系统的复杂性与其功能相关。

当前的蛋白质模拟量涵盖了该领域的各种研究活动，既反映了其成就，也反映了未来几年的挑战。该卷包括十篇文章，其中七篇是主题评论，三篇是原创研究文章。讨论的主题包括理论，最佳实践，理论与实验的结合以及特定的应用。本期封面艺术由Menachem（Hemi）Gutman教授设计和绘制，对此我们深表感谢。我们邀请读者检查艺术和文章，并自行决定是否可以通过其封面判断本期。

兰·弗里德曼（Yanakov Levy）

客座编辑