✦ LIBER ✦

A Toolkit for the Analysis of Free-Energy Perturbation Calculations

✍ Scribed by Liu, Peng; Dehez, François; Cai, Wensheng; Chipot, Christophe

Book ID: 115469849
Publisher: American Chemical Society
Year: 2012
Tongue: English
Weight: 584 KB
Volume: 8
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct300242f

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📜 SIMILAR VOLUMES

Some remarks on the perturbation and var

Some remarks on the perturbation and variation–perturbation calculations of the free energy for quantum systems

✍ Per-Olov Löwdin; Bengt Nagel 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 554 KB

Accuracy of free-energy perturbation cal

Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling

✍ Lu, Nandou; Kofke, David A. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 368 KB

Accurate free energy perturbation calcul

Accurate free energy perturbation calculation of the hydration free energies of Fe3+ and Fe2+

✍ Urban, Joseph J.; Damewood, James R. 📂 Article 📅 1990 🏛 The Royal Society of Chemistry 🌐 English ⚖ 307 KB

A Study of Pore Blockage in Silicalite Z

A Study of Pore Blockage in Silicalite Zeolite Using Free Energy Perturbation Calculations

✍ Gupta, Amit; Snurr, Randall Q. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 452 KB

Development of a Quantum Mechanics-Based

Development of a Quantum Mechanics-Based Free-Energy Perturbation Method: Use in the Calculation of Relative Solvation Free Energies

✍ Reddy, M. Rami; Singh, U. C.; Erion, Mark D. 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 33 KB

Calculation of relative free energy diff

Calculation of relative free energy differences for the covalent hydration of organic compounds: A combined quantum mechanical and free energy perturbation study

✍ Mark D. Erion; M. Rami Reddy 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 838 KB

The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ