000			03507nam a22004815i 4500
001			978-1-4020-3587-6
003			DE-He213
005			20251006084457.0
007			cr nn 008mamaa
008			100301s2006 ne | s |||| 0|eng d
020			_a9781402035876
020			_a99781402035876
024	7		_a10.1007/1-4020-3587-X _2doi
082	0	4	_a541.0285 _223
100	1		_aBecker, Oren M. _eauthor.
245	1	2	_aA Guide to Biomolecular Simulations _h[electronic resource] / _cby Oren M. Becker, Martin Karplus.
264		1	_aDordrecht : _bSpringer Netherlands, _c2006.
300			_aIX, 203 p. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aFocus on Structural Biology, _x1571-4853 ; _v4
505	0		_aIntroduction: Note to the Student -- Introduction: Note to the Instructor -- Introduction: UNIX -- Introduction: CHARMM Primer -- Introduction: CHARMM Template Files -- Molecular Visualization -- Energy and Minimization -- Minimization and Analysis -- Conformational Analysis -- Basic Molecular Dynamics in Vacuum and in Solution -- Molecular Dynamics and Analysis -- Ligand Dynamics in Myoglobin -- Normal Mode Analysis -- Free Energy Calculations -- Minimum Energy Paths and Transition States -- Multiple Copy Simultaneous Search -- Hemoglobin Cooperativity: the T-R Transition.
520			_aMolecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures. The widespread application of molecular dynamics and related methodologies suggests that it would be useful to have available an introductory self-contained course by which students with a relatively limited background in chemistry, biology and computer literacy, can learn the fundamentals of the field. This Guide to Biomolecular Simulations tries to fill this need. The Guide consists of six chapters which provide the fundamentals of the field and six chapters which introduce the reader to more specialized but important applications of the methodology.
650		0	_aCHEMISTRY.
650		0	_aBIOLOGY _xDATA PROCESSING.
650		0	_aBIOMEDICAL ENGINEERING.
650	1	4	_aCHEMISTRY.
650	2	4	_aCOMPUTER APPLICATIONS IN CHEMISTRY.
650	2	4	_aCOMPUTER APPL. IN LIFE SCIENCES.
650	2	4	_aBIOPHYSICS/BIOMEDICAL PHYSICS.
650	2	4	_aTHEORETICAL AND COMPUTATIONAL CHEMISTRY.
700	1		_aKarplus, Martin. _eauthor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9781402035869
830		0	_aFocus on Structural Biology, _x1571-4853 ; _v4
856	4	0	_uhttp://dx.doi.org/10.1007/1-4020-3587-X _zVer el texto completo en las instalaciones del CICY
912			_aZDB-2-CMS
942			_2ddc _cER
999			_c60511 _d60511