A Theoretical Study of the Preferred Reaction Mechanism Between
Chloroacetic Acid and Thiourea . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
Mwadham M. Kabanda and Kgalaletso P. Otukile
Density Functional Theory Studies of Ruthenium Dye (N3) Adsorbed
on a TiO 2 Brookite Cluster for Application in Dye Sensitized
Solar Cells . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
I. F. Elegbeleye, N. E. Maluta and R. R. Maphanga
Biochemistry and Biophysics
Complexes of Furonewguinone B with a Cu
2+ Ion. A DFT Study . . . . . 159
Liliana Mammino
Computational Study of Shuangancistrotectorine A:
A Naphthylisoquinoline Alkaloid with Antimalarial Activity . . . . . . . . . 183
Mireille K. Bilonda and Liliana Mammino
Ab Initio and DFT Computational Study of Myristinin A
and a Structurally Related Molecule . . . . . . . . . . . . . . . . . . . . . . . . . . . 205
Neani Tshilande and Liliana Mammino
Current Problems in Computer Simulation of Variability
of Three-Dimensional Structure of DNA . . . . . . . . . . . . . . . . . . . . . . . . 233
V. Poltev, V. M. Anisimov, V. Dominguez, A. Deriabina, E. Gonzalez,
D. Garcia, V. Vázquez-Báez and F. Rivas
Fundamental Theory
Efficient “Middle” Thermostat Scheme for the Quantum/Classical
Canonical Ensemble via Molecular Dynamics . . . . . . . . . . . . . . . . . . . . 257
Xinzijian Liu, Kangyu Yan and Jian Liu
Megascopic Quantum Phenomena . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283
Michal Svrček
Abiogenesis and the Second Law of Thermodynamics . . . . . . . . . . . . . . 393
Erkki J. Brändas
Can Quantum Theory Concepts Shed Light on Biological
Evolution Processes? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
Jean Maruani
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
xvi
Contents
Chloroacetic Acid and Thiourea . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
Mwadham M. Kabanda and Kgalaletso P. Otukile
Density Functional Theory Studies of Ruthenium Dye (N3) Adsorbed
on a TiO 2 Brookite Cluster for Application in Dye Sensitized
Solar Cells . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
I. F. Elegbeleye, N. E. Maluta and R. R. Maphanga
Biochemistry and Biophysics
Complexes of Furonewguinone B with a Cu
2+ Ion. A DFT Study . . . . . 159
Liliana Mammino
Computational Study of Shuangancistrotectorine A:
A Naphthylisoquinoline Alkaloid with Antimalarial Activity . . . . . . . . . 183
Mireille K. Bilonda and Liliana Mammino
Ab Initio and DFT Computational Study of Myristinin A
and a Structurally Related Molecule . . . . . . . . . . . . . . . . . . . . . . . . . . . 205
Neani Tshilande and Liliana Mammino
Current Problems in Computer Simulation of Variability
of Three-Dimensional Structure of DNA . . . . . . . . . . . . . . . . . . . . . . . . 233
V. Poltev, V. M. Anisimov, V. Dominguez, A. Deriabina, E. Gonzalez,
D. Garcia, V. Vázquez-Báez and F. Rivas
Fundamental Theory
Efficient “Middle” Thermostat Scheme for the Quantum/Classical
Canonical Ensemble via Molecular Dynamics . . . . . . . . . . . . . . . . . . . . 257
Xinzijian Liu, Kangyu Yan and Jian Liu
Megascopic Quantum Phenomena . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283
Michal Svrček
Abiogenesis and the Second Law of Thermodynamics . . . . . . . . . . . . . . 393
Erkki J. Brändas
Can Quantum Theory Concepts Shed Light on Biological
Evolution Processes? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 437
Jean Maruani
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 467
xvi
Contents