"RIV/61388963:_____/05:00021082" . "8"^^ . "Potential energy surfaces of monohydrated and dihydrated adenine...thymine and 9-methyladenine...1-methylthymine base pairs were examined by the molecular dynamics/quenching technique. The most stable and populated structures found were fully reoptimized at the correlated ab initio level employing the resolution of identity Moller-Plesset method. We show that occurrence of water molecules and their gradually increasing number as well as the methylation of the bases favour stacked structures over the planar H-bonded ones." . . . "Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study" . "Povrchy potenci\u00E1ln\u00ED energie p\u00E1r\u016F b\u00E1z\u00ED adenin...thymin a jejich methylovan\u00FDch deriv\u00E1t\u016F v p\u0159\u00EDtomnosti jedn\u00E9 a dvou molekul vody byly studov\u00E1ny metodou molekulov\u00E9 dynamiky- quenchingu. Nejstabiln\u011Bj\u0161\u00ED struktury byly d\u00E1le reoptimizov\u00E1ny na korelovan\u00E9 ab initio \u00FArovni. Rostouc\u00ED po\u010Det molekul rozpou\u0161t\u011Bdla a methylace vedou k up\u0159ednostn\u011Bn\u00ED patrov\u00FDch struktur nad plan\u00E1rn\u00EDmi vod\u00EDkov\u011B v\u00E1zan\u00FDmi komplexy."@cs . . . "nucleic acid bases; hydration; stacking"@en . "Potential energy surfaces of monohydrated and dihydrated adenine...thymine and 9-methyladenine...1-methylthymine base pairs were examined by the molecular dynamics/quenching technique. The most stable and populated structures found were fully reoptimized at the correlated ab initio level employing the resolution of identity Moller-Plesset method. We show that occurrence of water molecules and their gradually increasing number as well as the methylation of the bases favour stacked structures over the planar H-bonded ones."@en . . "-" . . "Journal of Physical Chemistry. B" . . "Zendlov\u00E1, Lucie" . . "Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study" . "\u0158eha, David" . . "Kabel\u00E1\u010D, Martin" . . "Hobza, Pavel" . . "RIV/61388963:_____/05:00021082!RIV06-MSM-61388963" . "Povrchy potenci\u00E1ln\u00ED energie p\u00E1ru adenin-thymin v p\u0159\u00EDtomnosti jedn\u00E9 a dvou molekul vody: studie na molekulov\u011B- mechanick\u00E9 a ab initio \u00FArovni"@cs . . "537230" . "Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study"@en . . "Potential energy surfaces of an adenine-thymine base pair and its methylated analogue in the presence of one and two water molecules: Molecular mechanics and correlated ab initio study"@en . . . "109" . "12206;12213" . "Povrchy potenci\u00E1ln\u00ED energie p\u00E1ru adenin-thymin v p\u0159\u00EDtomnosti jedn\u00E9 a dvou molekul vody: studie na molekulov\u011B- mechanick\u00E9 a ab initio \u00FArovni"@cs . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . . . . . "4"^^ . "1089-5647" . "[A32C59D35129]" . "4"^^ . "P(GA203/05/0009), P(KJB400550518), P(LC512), Z(AV0Z40550506)" .