• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

Decisions in force field development: an alternative to those described by Roterman et al. (J. Biomol. Struct. Dyn. 7, 421 (1989)).

作者信息

Kollman P A, Dill K A

机构信息

Department of Pharmaceutical Chemistry, University of California, San Francisco 94143.

出版信息

J Biomol Struct Dyn. 1991 Jun;8(6):1103-7; discussion 1109-11. doi: 10.1080/07391102.1991.10507872.

DOI:10.1080/07391102.1991.10507872
PMID:1892580
Abstract

We attempt to give an alternate point of view of the analysis by Roterman et al. (J. Biolmol. Struct. Dyn. 7,415 (1989]. In particular, we argue for the use of flexible geometry and explicit inclusion of solvent effects in analyzing phi, psi maps of peptides.

摘要

相似文献

1
Decisions in force field development: an alternative to those described by Roterman et al. (J. Biomol. Struct. Dyn. 7, 421 (1989)).
J Biomol Struct Dyn. 1991 Jun;8(6):1103-7; discussion 1109-11. doi: 10.1080/07391102.1991.10507872.
2
Molecular dynamics simulations of beta-turn forming tetra- and hexapeptides.β-转角形成四肽和六肽的分子动力学模拟
J Biomol Struct Dyn. 2004 Jun;21(6):761-70. doi: 10.1080/07391102.2004.10506966.
3
A comparison of the CHARMM, AMBER and ECEPP potentials for peptides. II. Phi-psi maps for N-acetyl alanine N'-methyl amide: comparisons, contrasts and simple experimental tests.肽的CHARMM、AMBER和ECEPP势的比较。II. N-乙酰丙氨酸N'-甲基酰胺的φ-ψ图：比较、对比及简单实验测试。
J Biomol Struct Dyn. 1989 Dec;7(3):421-53. doi: 10.1080/07391102.1989.10508503.
4
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations.扩展蛋白质力场中主链能量学的处理方法：气相量子力学在分子动力学模拟中重现蛋白质构象分布方面的局限性。
J Comput Chem. 2004 Aug;25(11):1400-15. doi: 10.1002/jcc.20065.
5
Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution.关于在溶液中对未折叠肽主链进行建模的问题，比较量子力学/分子力学（QM/MM）力场与分子力学力场对丙氨酸和甘氨酸“二肽”（乙酰丙氨酸甲酯和乙酰甘氨酸甲酯）在水中的模拟情况。
Proteins. 2003 Feb 15;50(3):451-63. doi: 10.1002/prot.10279.
6
Ensemble fits of restrained peptides' conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3.约束肽构象平衡的集合拟合到 NMR 数据。对力场的依赖性：AMBER/8 ff03 与 ECEPP/3。
J Mol Graph Model. 2012 Feb;32:67-74. doi: 10.1016/j.jmgm.2011.10.004. Epub 2011 Oct 20.
7
Simulaid: a simulation facilitator and analysis program.Simulaid：一款模拟辅助和分析程序。
J Comput Chem. 2010 Nov 15;31(14):2658-68. doi: 10.1002/jcc.21551.
8
A conformational study of the dehydroalanine: dipeptide and homopolypeptide.
Biopolymers. 1993 Dec;33(12):1811-7. doi: 10.1002/bip.360331207.
9
Solvation effects on alanine dipeptide: A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water.溶剂化对丙氨酸二肽的影响：在气相、乙醚和水中对（φ，ψ）能量图和构象异构体的MP2/cc-pVTZ//MP2/6-31G**研究
J Comput Chem. 2004 Nov 15;25(14):1699-716. doi: 10.1002/jcc.20092.
10
An extended sampling of the configurational space of HPr from E. coli.来自大肠杆菌的组氨酸磷酸载体蛋白（HPr）构象空间的扩展采样。
Proteins. 1996 Nov;26(3):314-22. doi: 10.1002/(SICI)1097-0134(199611)26:3<314::AID-PROT7>3.0.CO;2-D.