Semantic Scholar Open Access 2007 1097 sitasi

QM/MM: what have we learned, where are we, and where do we go from here?

Hai Lin D. Truhlar

Lihat Sumber DOI

Abstrak

This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM.

Topik & Kata Kunci

Chemistry

Penulis (2)

Hai Lin

D. Truhlar

Format Sitasi

APA MLA BibTeX

Lin, H., Truhlar, D. (2007). QM/MM: what have we learned, where are we, and where do we go from here?. https://doi.org/10.1007/S00214-006-0143-Z

Akses Cepat

Lihat di Sumber doi.org/10.1007/S00214-006-0143-Z

Informasi Jurnal

Tahun Terbit: 2007
Bahasa: en
Total Sitasi: 1097×
Sumber Database: Semantic Scholar
DOI: 10.1007/S00214-006-0143-Z
Akses: Open Access ✓