Free energy calculations. The long and winding gilded road
Free energy calculations. The long and winding gilded road
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DOI：
10.1080/08927020211974
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发表时间：
2002-01-01
影响因子：
2.1
通讯作者：
Pearlman, DA
中科院分区：
文献类型：
--
作者：
Chipot, C;Pearlman, DA
2000年6月19 - 21日在里昂的欧洲原子与分子计算中心（CECAM）举办的第四届自由能计算研讨会，为批判性地审视过去以自由能估算为目标的模拟的成功与失败，并一窥其充满希望的未来提供了契机。在简要的历史背景介绍中，总结了为当今自由能模拟铺平道路的方法学上的里程碑。接着讨论了在尝试获得准确的自由能估算时不断遇到的困难，重点强调了此类大规模计算在非学术环境中的潜在用途。最后，讨论了在提高自由能计算可靠性的同时使其更经济实惠（从而更符合工业环境的限制条件）的当前策略。
The fourth workshop on free energy calculations held at the Centre Europeen de Calcul Atomique et Moleculaire (CECAM) in Lyon, last June 19-21, 2000, presented an opportunity for a critical look at the past successes and failures of simulations targeted at the estimation of free energies, and for a glimpse into their promising future. In an abridged historical background, the methodological milestones paving the road for today's free energy simulations are summarized. The continuing difficulties encountered when attempting to obtain accurate free energy estimates are then discussed, with an emphasis on the potential usefulness of such large-scale calculations in non-academic environments. Finally, current strategies for improving the reliability of free energy calculations, while at the same time making them more affordable (and thus more compatible with the constraints of the industrial environment) are discussed.