000			01714 am a2200313 i 4500
001			15069
005			20260106103610.0
008			000831s2001 enkaf b 001 0 eng
020			_a0582382106
035			_a(OCoLC)
040			_aBAUN _beng _cBAUN _erda
041	0		_aeng
049			_aBAUN_MERKEZ
050	0	4	_aQD480 _b.L43 2001
100	1		_aLeach, Andrew R. _989299 _eaut
245	1	0	_aMolecular modelling : _bprinciples and applications / _cAndrew R. Leach.
250			_a2nd edition
264		1	_aLondon: _bPerson Prentice Hall, _c2001.
300			_axxiv, 744 pages, [16] pages of plates : _billustrations (some color) ; _c24 cm.
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
504			_aIncludes bibliographical references and index.
505	0	0	_tUseful concepts in molecular modelling -- _tAn introduction to computational quantum mechanics -- _tAdvanced ab initio methods, density functional theory and solid-state quantum mechanics -- _tEmpirical force field models : molecular mechanics -- _tEnergy minimisation and related methods for exploring the energy surface -- _tComputer simulation methods -- _tMolecular dynamics simulation methods -- _tMonte Carlo simulation methods -- _tConformational analysis -- _tProtein structure prediction, sequence analysis and protein folding -- _tFour challenges in molecular modelling : free energies, solvation, reactions and solid-state defects -- _tThe use of molecular modelling and chemoinformatics to discover and design new molecules
650		0	_aMolecular structure _xComputer simulation.
650		0	_aMolecules _xModels _xComputer simulation.
900			_bsatın
942			_2lcc _cKT
999			_c12862 _d12862