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Molecular Dynamics Simulations of Guanine Quadruplex Loops: Advances and Force Field Limitations

✍ Scribed by Fadrná, Eva; Špačková, Nad’a; Štefl, Richard; Koča, Jaroslav; Cheatham, Thomas E.; Šponer, Jiří

Book ID
119988725
Publisher
Biophysical Society
Year
2004
Tongue
English
Weight
475 KB
Volume
87
Category
Article
ISSN
0006-3495

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## Abstract A molecular mechanics parameter set for the nitroxyl spin‐label 3‐formyl‐2,2,5,5‐tetramethyl‐1‐oxypyrroline was developed by application of Gaussian94 at the HF/6‐31G(d) level suitable for use in molecular dynamics simulations. The parameter set was validated through molecular dynamics