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From Macromolecules to Electrons-grand Challenges in Theoretical and Computational Chemistry

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Journal Front Chem
Specialty Chemistry
Date 2014 May 3
PMID 24790935
Citations 2
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References
1.
Levy Y, Onuchic J . Water and proteins: a love-hate relationship. Proc Natl Acad Sci U S A. 2004; 101(10):3325-6. PMC: 373459. DOI: 10.1073/pnas.0400157101. View

2.
Norskov J, Bligaard T, Rossmeisl J, Christensen C . Towards the computational design of solid catalysts. Nat Chem. 2011; 1(1):37-46. DOI: 10.1038/nchem.121. View

3.
Beer M, Ochsenfeld C . Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory. J Chem Phys. 2008; 128(22):221102. DOI: 10.1063/1.2940731. View

4.
MacKerell Jr A, Banavali N, Foloppe N . Development and current status of the CHARMM force field for nucleic acids. Biopolymers. 2002; 56(4):257-65. DOI: 10.1002/1097-0282(2000)56:4<257::AID-BIP10029>3.0.CO;2-W. View

5.
Dommert F, Wendler K, Berger R, Delle Site L, Holm C . Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments. Chemphyschem. 2012; 13(7):1625-37. DOI: 10.1002/cphc.201100997. View