Subject: question

From: "Dariusz C.Bienko" <[email-masked]>
Date: Wed, 6 Jul 1994 14:22:48 GMT+100

Hi,
Have you ever heard about some theoretical calculation on
viruses? I think f.g. about some kind of geometry optimisations
of their full molecular shapes or any other simulations  
related to viruses. 
                                        Darek & Slawek

---

From: [email-masked] (Brian W. Beck)
Date: Wed, 6 Jul 1994 10:00:42 -0800 (PDT)

Dariusz C.Bienko wrote:
: 
: Hi,
: Have you ever heard about some theoretical calculation on
: viruses? I think f.g. about some kind of geometry optimisations
: of their full molecular shapes or any other simulations  
: related to viruses. 
:                                         Darek & Slawek
: 

	Wade & McCammon did some work on HRV in 1992. I did a journal club
	presentation on these articles. You might be able to use them
	to boot-strap yourself to the latest stuff.
	
	What follows is the references for the above articles:
	(it's a two part article).

Author:        Wade-R-C.  McCammon-J-A.
Title:         Binding of an antiviral agent to a sensitive and a resistant
               human rhinovirus. Computer simulation studies with sampling of
               amino acid side-chain conformations. II. Calculation of
               free-energy differences by thermodynamic integration.
Source:        J-Mol-Biol.  1992 Jun 5.  225(3).  P 697-712.
Journal Title: JOURNAL-OF-MOLECULAR-BIOLOGY
Subject Major: ANTIVIRAL-AGENTS: me.  OXAZOLES: me.  RHINOVIRUS: me.
               VIRAL-PROTEINS: me.
Subject Minor: ANTIVIRAL-AGENTS: ch.  COMPUTER-SIMULATION.  CRYSTALLOGRAPHY.
               DRUG-RESISTANCE-MICROBIAL.  LEUCINE: ch.  MODELS-MOLECULAR. 
               MOTION. OXAZOLES: ch.  RHINOVIRUS: ch. 
               STRUCTURE-ACTIVITY-RELATIONSHIP. SUPPORT-NON-US-GOVT. 
               SUPPORT-US-GOVT-NON-PHS.  THERMODYNAMICS. VALINE: ch. 
               VIRAL-PROTEINS: ch.  WATER.

Author:        Wade-R-C.  McCammon-J-A.
Title:         Binding of an antiviral agent to a sensitive and a resistant
               human rhinovirus. Computer simulation studies with sampling of
               amino acid side-chain conformation. I. Mapping the rotamers of
               residue 188 of viral protein 1.
Source:        J-Mol-Biol.  1992 Jun 5.  225(3).  P 679-96.
Journal Title: JOURNAL-OF-MOLECULAR-BIOLOGY
Subject Major: ANTIVIRAL-AGENTS: me.  OXAZOLES: me.  RHINOVIRUS: me.
               VIRAL-PROTEINS: me.
Subject Minor: ANTIVIRAL-AGENTS: ch.  COMPUTER-SIMULATION.  CRYSTALLOGRAPHY.
               DRUG-RESISTANCE-MICROBIAL.  LEUCINE: ch.  MOLECULAR-STRUCTURE.
               MOTION.  OXAZOLES: ch.  PROTEIN-CONFORMATION. 
               SUPPORT-NON-US-GOVT. SUPPORT-US-GOVT-NON-PHS.  THERMODYNAMICS. 
               VALINE: ch. VIRAL-PROTEINS: ch.

	-Brian

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