Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

Author:

Cuny Jerome,Korchagina Kseniia,Menakbi Chemseddine,Mineva TzonkaORCID

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Reference71 articles.

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2. Chipot C, Pohorille A (2007) Free energy calculations-theory and applications in chemistry and biology. Springer, Berlin

3. Tuckerman ME, Breu F, Guggenbichler S, Wollmann J (2010) Statistical mechanics: theory and molecular simulation. Oxford University Press, New York

4. Dellago C, Bolhuis PG (2009) Transition path sampling and other advanced simulation techniques for rare events. Adv Polym Sci 221:167–233

5. Torrie GM, Valleau JP (1974) Monte Carlo free energy estimates using non-boltzmann sampling: application to the sub-critical Lennard-Jones fluid. Chem Phys Lett 28:578–581

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