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Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches

机译：基于单步自由能量扰动和配体竞争饱和方法的单步自由能扰动和现场识别，估计结合的相对电能

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E. Prabhu Raman; Sirish Kaushik Lakkaraju; Rajiah Aldrin Denny; Alexander D. MacKerell;
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1. Estimation of relative binding free energy based on a free energy variational principle for the FKBP-ligand system [J] . Ashida T., Kikuchi T. Journal of Computer-Aided Molecular Design . 2013,第6期

机译：基于FKBP-配体系统的自由能变分原理估算相对结合自由能
2. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2 [J] . Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, Journal of Computer-Aided Molecular Design . 2018,第1期

机译：使用基于物理的姿态预测和自由能扰动计算，以预测D3R大挑战2中FXR配体的结合姿势和相对结合亲和力
3. Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States [J] . de Oliveira Cesar, Yu Haoyu S., Chen Wei, Journal of chemical theory and computation: JCTC . 2019,第1期

机译：严格的自由能量扰动方法，以估计具有多个质子化和互构质状态的配体之间相对结合亲和力的方法
4. Estimating relative free energies from a single ensemble: hydration free energies [C] . Heiko Schafer, Wilfred F. Van Gunsteren, Alan E. Mark Workshop on molecular dynamics on parallel computers . 2000

机译：从单个合奏估算相对的可自由能量：水合自由能量
5. Resonance-Energy-Transfer-Based Fluorescence Imaging and Free Energy Perturbation Calculation. [D] . Xu, Fang. 2018

机译：基于共振能量转移的荧光成像和自由能扰动计算。
6. Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by ligand competitive saturation approaches [O] . E. Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, -1

机译：使用基于单步自由能摄动和通过配体竞争饱和方法进行位点识别的预先计算的集成估计结合的相对自由能
7. 2P583 On the Calculation Relative Binding Free Energy Between a Receptor and a Ligand based on a Free Energy Variational Principle(55. Drug design and delivery,Poster Session,Abstract,Meeting Program of EABS BSJ 2006) [O] . Tatsunori Sakamoto, Takeshi Kikuchi 2006

机译：2p583在基于自由能变分原理的受体和配体之间的计算相对结合的自由能（55.药物设计和交付，海报会议，EABS＆BSJ 2006的会议计划）

Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches

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