TY - GEN
T1 - Computing artificial backbones of hydrogen atoms in order to discover protein backbones
AU - Lavor, C.
AU - Mucherino, A.
AU - Liberti, L.
AU - Maculan, N.
PY - 2009/12/9
Y1 - 2009/12/9
N2 - NMR experiments are able to provide some of the distances between pairs of hydrogen atoms in molecular conformations. The problem of finding the coordinates of such atoms is known as the molecular distance geometry problem. This problem can be reformulated as a combinatorial optimization problem and efficiently solved by an exact algorithm. To this purpose, we show how an artificial backbone of hydrogens can be generated that satisfies some assumptions needed for having the combinatorial reformulation. Computational experiments show that the combinatorial approach to this problem is very promising.
AB - NMR experiments are able to provide some of the distances between pairs of hydrogen atoms in molecular conformations. The problem of finding the coordinates of such atoms is known as the molecular distance geometry problem. This problem can be reformulated as a combinatorial optimization problem and efficiently solved by an exact algorithm. To this purpose, we show how an artificial backbone of hydrogens can be generated that satisfies some assumptions needed for having the combinatorial reformulation. Computational experiments show that the combinatorial approach to this problem is very promising.
UR - https://www.scopus.com/pages/publications/78649747807
U2 - 10.1109/IMCSIT.2009.5352754
DO - 10.1109/IMCSIT.2009.5352754
M3 - Conference contribution
AN - SCOPUS:78649747807
SN - 9781424453146
T3 - Proceedings of the International Multiconference on Computer Science and Information Technology, IMCSIT '09
SP - 759
EP - 764
BT - Proceedings of the International Multiconference on Computer Science and Information Technology, IMCSIT '09
PB - IEEE Computer Society
T2 - International Multiconference on Computer Science and Information Technology, IMCSIT '09
Y2 - 12 October 2009 through 14 October 2009
ER -