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| 本帖產(chǎn)生 1 個(gè) 翻譯EPI ，點(diǎn)擊這里進(jìn)行查看 | ||
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黑色華金蟲 (小有名氣)
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[求助]
求幫翻譯題目、及摘要
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Improved mapping of protein binding sites Summary Computational mapping methods place molecular probes – small molecules or functional groups – on a protein surface in order to identify the most favorable binding positions by calculating an interaction potential. Mapping is an important step in a number of flexible docking and drug design algorithms. Wehave developed improved algorithms for mapping protein surfaces using small organic molecules as molecular probes. The calculations reproduce the binding of eight organic solvents to lysozyme as observed by NMR, as well as the binding of four solvents to thermolysin, in good agreement with x-ray data. Application to protein tyrosine phosphatase 1B shows that the information provided by the mapping can be very useful for drug design. We also studied why the organic solvents bind in the active site of proteins, in spite of the availability of alternative pockets that can very tightly accommodate some of the probes. A possible explanation is that the binding in the relatively large active site retains a number of rotational states, and hence leads to smaller entropy loss than the binding elsewhere else. Indeed, the mapping reveals that the clusters of the ligand molecules in the protein’s active site contain different rotational-translational conformers, which represent different local minima of the free energy surface. In order to study the transitions between different conformers, reaction path and molecular dynamics calculations were performed. Results show that most of the rotational states are separated by low free energy barriers at the experimental temperature, and hence the entropy of binding in the active site is expected to be high. |
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頻回眄睞
至尊木蟲 (職業(yè)作家)
- 翻譯EPI: 110
- 應(yīng)助: 13 (小學(xué)生)
- 貴賓: 0.566
- 金幣: 17176.4
- 散金: 1586
- 紅花: 30
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- 帖子: 3337
- 在線: 545.1小時(shí)
- 蟲號(hào): 1238300
- 注冊(cè): 2011-03-19
- 性別: GG
- 專業(yè): 金屬有機(jī)化學(xué)
黑色華
4樓2012-05-09 11:31:27
頻回眄睞
至尊木蟲 (職業(yè)作家)
- 翻譯EPI: 110
- 應(yīng)助: 13 (小學(xué)生)
- 貴賓: 0.566
- 金幣: 17176.4
- 散金: 1586
- 紅花: 30
- 沙發(fā): 3
- 帖子: 3337
- 在線: 545.1小時(shí)
- 蟲號(hào): 1238300
- 注冊(cè): 2011-03-19
- 性別: GG
- 專業(yè): 金屬有機(jī)化學(xué)
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
黑色華: 金幣+5, 翻譯EPI+1, ★有幫助, mapping 一個(gè)動(dòng)詞噢~ 2012-05-09 09:15:54
愛與雨下: 金幣+1 2012-05-10 18:40:13
sltmac: 金幣+25 2012-05-26 10:52:22
黑色華: 金幣+5, 翻譯EPI+1, ★有幫助, mapping 一個(gè)動(dòng)詞噢~ 2012-05-09 09:15:54
愛與雨下: 金幣+1 2012-05-10 18:40:13
sltmac: 金幣+25 2012-05-26 10:52:22
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蛋白結(jié)合位點(diǎn)的改進(jìn)的映射 總結(jié)： 計(jì)算映射法固定探針分子 — — 小分子或官能團(tuán) — — 通過計(jì)算潛在的蛋白表面相互作用上確定最有利的綁定位置。用小分子蛋白表面或有機(jī)官能團(tuán)映射是大量的柔性對(duì)接和藥物設(shè)計(jì)算法的重要一步。 我們使用分子探針的有機(jī)小分子蛋白表面開發(fā)改進(jìn)的映射算法。我們計(jì)算在x 射線數(shù)據(jù)良好協(xié)議中有機(jī)溶劑對(duì)溶菌酶核磁共振，觀察綁定的現(xiàn)象，以及對(duì)嗜熱菌蛋白酶和四個(gè)溶劑的綁定的影響。蛋白酪氨酸磷酸酶 1B 的應(yīng)用顯示映射所提供的資料可以是非常有用的藥物設(shè)計(jì)。我們還研究為何有機(jī)溶劑中的蛋白質(zhì)可以替代綁定非常緊密的探針以及某些探測器。一個(gè)可能的解釋是相對(duì)較大的活動(dòng)網(wǎng)狀結(jié)構(gòu)中綁定保留一些旋轉(zhuǎn)的空間，因此導(dǎo)致小熵?fù)p失比其他地方的綁定更加穩(wěn)定。事實(shí)上，映射揭示了蛋白質(zhì)的活動(dòng)網(wǎng)狀結(jié)構(gòu)中配體分子的群集，它包含了不同的旋轉(zhuǎn)平面，代表著不同的表面自由能的局部極小值。為了研究不同形式的轉(zhuǎn)換，我們進(jìn)行了反應(yīng)路徑和分子動(dòng)力學(xué)的計(jì)算。結(jié)果顯示大多數(shù)旋轉(zhuǎn)分隔低，能源壁壘高，因此綁定的熵預(yù)計(jì)要高。 |
2樓2012-05-08 23:48:17
黑色華
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1107.6
- 散金: 58
- 紅花: 1
- 帖子: 110
- 在線: 82小時(shí)
- 蟲號(hào): 1724307
- 注冊(cè): 2012-03-29
- 性別: MM
- 專業(yè): 半導(dǎo)體晶體與薄膜材料
題目里面有點(diǎn)不對(duì)勁啊 3樓2012-05-09 09:13:53
黑色華
金蟲 (小有名氣)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 1107.6
- 散金: 58
- 紅花: 1
- 帖子: 110
- 在線: 82小時(shí)
- 蟲號(hào): 1724307
- 注冊(cè): 2012-03-29
- 性別: MM
- 專業(yè): 半導(dǎo)體晶體與薄膜材料
5樓2012-05-10 16:21:34
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