Difference: ScNotes (8 vs. 9)

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Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup
- Summary work of others
- Outline
  - subsub level topic

Structure Calculation in NMR -- Notes for Round Table Discussion Jan 18 MetaGroup

The purpose of this round table is to increase the understanding of the procedures used by NYSBC associates so that common strengths and weaknesses can be identified. There is no suggestion that there be a "Standard" approach, only that the issues be properly understood.

Summary work of others

sattler.ppt: Sattler discussion, 2001, Structure Determination
NESG flow presentation

See links to individual programs for discussion papers about them.

Outline

Assignment as related to structure calculation
_Programs used for peak management_
PROGRAM	POSITIVE FEATURES	NEGATIVE FEATURES	SIMPLY INTEGRATES WITH	USER
Autostructure http://www-nmr.cabm.rutgers.edu/NMRsoftware/autostructure/index.html				NESG
NmrView	Continuing support, multiple platform support			KaushikDutta, LeiZeng
CARA (formally known as Xeasy)	excellent project handling, all platforms	no straight conversion to Xplor	TOPSPIN (3rrr, 2rr)	SergeIlinSchneider, AnhTuanPhan
Structure calculations
AriA^?	floating noe assignment, XPLOR family	continuing development?		KaushikDutta, RonnieGhose
CnS^?, Xplor 3.1	XPLOR family , very stable and well understood	limited development	NmrView	AnnMcDermott, DongshengLiu
CyanA	floating noe assignment, Diana family	license fee, continuing development??	NmrView	DavidCowburn, AlexShekhtman
Xplor-NIH	floating noe assignment, XPLOR family, powerful scripting, new developments	NIH group centric	NmrView, VMD-XPLOR	MarkGirvin, SergeIlinSchneider
Utilities
_Format interconversions_
MatLab Scripts	complete data structure capture, continuing development, supported	Incomplete, single author	everything (in theory)	DavidCowburn
_Quality assessment (in addition to the interal factors in the calculation programs )_
Auto QF				NESG
_Molecular display_
MolMol	Stable, NMR friendly,	continuing development?	CyanA	DavidCowburn
PyMol^?	Stable, Excellent Graphics	difficult to manipulate each state		SergeIlinSchneider
VMD-XPLOR	Stable, Can Preview Restaints	still needs work	XPLOR	SergeIlinSchneider

subsub level topic

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-- DavidCowburn - 23 Dec 2005

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