Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study. - Cherumuttathu H. Suresh; Aswathy Mary Vargheese; K. Periya Vijayalakshmi; Neetha Mohan; Nobuaki Koga (J. Comput. Chem., 2008)

Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons. - K. Periya Vijayalakshmi; Cherumuttathu H. Suresh (J. Comput. Chem., 2008)

Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine. - Cherumuttathu H. Suresh; Neetha Mohan; K. Periya Vijayalakshmi; Renjumon George; Janice M. Mathew (J. Comput. Chem., 2009)

Comparison of aromatic NH***pi, OH***pi, and CH***pi interactions of alanine using MP2, CCSD, and DFT methods. - Neetha Mohan; Kunduchi P. Vijayalakshmi; Nobuaki Koga; Cherumuttathu H. Suresh (J. Comput. Chem., 2010)