✦ LIBER ✦

Molecular dynamics studies of calixspherand complexes with alkali metal cations: calculation of the absolute and relative free energies of binding of cations to a calixspherand

✍ Scribed by Miyamoto, Shuichi; Kollman, Peter A.

Book ID: 126444636
Publisher: American Chemical Society
Year: 1992
Tongue: English
Weight: 883 KB
Volume: 114
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00036a015

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular dynamics of 18-crown-6 complex

Molecular dynamics of 18-crown-6 complexes with alkali-metal cations: calculation of relative free energies of complexation

✍ Van Eerden, Johan; Harkema, Sybolt; Feil, Dirk 📂 Article 📅 1988 🏛 American Chemical Society 🌐 English ⚖ 546 KB

Binding of Organic Cations to a Cyclopha

Binding of Organic Cations to a Cyclophane Host As Studied with Molecular Dynamics Simulations and Free Energy Calculations

✍ Eriksson, Mats A. L.; Morgantini, Pierre-Yves; Kollman, Peter A. 📂 Article 📅 1999 🏛 American Chemical Society 🌐 English ⚖ 199 KB

Cation−π Interactions with a Model for t

Cation−π Interactions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alkali Metal Cation−Indole Complexes †

✍ Ruan, Chunhai; Yang, Zhibo; Hallowita, Nuwan; Rodgers, M. T. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 298 KB

The Influence of Substituents on Cation−

The Influence of Substituents on Cation−π Interactions. 4. Absolute Binding Energies of Alkali Metal Cation−Phenol Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies †,‡

✍ Amunugama, R.; Rodgers, M. T. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 226 KB

Conformation-dependent intermolecular in

Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation

✍ Nohad Gresh; Gen-Bin Shi 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 356 KB 👁 1 views

## Abstract We have explored the conformation‐dependent interaction energy of the triphosphate moiety, a key constituent of ATP and GTP, with a closed‐shell divalent cation, Zn^2+^, used as a probe. This was done using the SIBFA polarizable molecular mechanics procedure. We have resorted to a previ

The Evolution of HLA-B*3501 Binding Affi

The Evolution of HLA-B*3501 Binding Affinity to Variable Immunodominant NP418-426 Peptides from 1918 to 2009 Pandemic Influenza A Virus: A Molecular Dynamics Simulation and Free Energy Calculation Study

✍ Jingjing Guo; Xiaoting Wang; Huijun Sun; Huanxiang Liu; Yulin Shen; Xiaojun Yao 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 648 KB