From owner-chemistry@ccl.net Wed Jan 20 02:25:01 2010 From: "sina rastegar sina_rastegar1979---yahoo.com" To: CCL Subject: CCL: Negative frequency Message-Id: <-41078-100120022146-7450-9HCU1e1MCR8M9R9kX4ZUTQ+/-server.ccl.net> X-Original-From: "sina rastegar" Date: Wed, 20 Jan 2010 02:21:42 -0500 Sent to CCL by: "sina rastegar" [sina_rastegar1979(a)yahoo.com] Hello everybody I had a problem with negative frequency but one of our friends let me know the alp-vibro software. Unfortunately I do not know how to work with this software because it does not have any help neither a document. So I want to ask if anybody could give me a link or a pdf file in order to learn how to work with this software. With My best regards From owner-chemistry@ccl.net Wed Jan 20 04:28:01 2010 From: "=?windows-1250?Q?=8Aimon_Budz=E1k?= budzak(-)fpv.umb.sk" To: CCL Subject: CCL: Entropy Message-Id: <-41079-100120041728-10079-DyARyF9wu2A/rYqfyJCU/A++server.ccl.net> X-Original-From: =?windows-1250?Q?=8Aimon_Budz=E1k?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1250; format=flowed Date: Wed, 20 Jan 2010 09:40:14 +0100 MIME-Version: 1.0 Sent to CCL by: =?windows-1250?Q?=8Aimon_Budz=E1k?= [budzak _ fpv.umb.sk] Dear All, is there any publication about entropy of weakly bounded complexes (like stacking interactions) – comparison of experimental and theoretical results? For rigid molecules there is a lot of literature, but what about weak interactions? Is harmonic approximation good enough to describe small frequencies – from which the main part of vibrational entropy comes? Is there something like hindered rotor approximation also for internal rotations between constituent molecules of weak complex? Thank you in advance. Simon From owner-chemistry@ccl.net Wed Jan 20 06:16:00 2010 From: "Werner K Schroedinger werner.schroedinger**googlemail.com" To: CCL Subject: CCL: Molecular Dynamics and Docking Message-Id: <-41080-100120061010-14747-aTpKAAVAUeNvfKwPyi46Iw^_^server.ccl.net> X-Original-From: "Werner K Schroedinger" Date: Wed, 20 Jan 2010 06:10:06 -0500 Sent to CCL by: "Werner K Schroedinger" [werner.schroedinger _ googlemail.com] Hi, I wonder if you could facilitate me some of the following information: a) best article reviews about use of Molecular Dynamics (MD) for Protein-Ligand Docking simulation and successful studies b) what do you think are the Pros and Cons of the use of MD for Prot-Lig Docking Thanks in advance WS From owner-chemistry@ccl.net Wed Jan 20 08:31:01 2010 From: "Yves Wang yves.wang-.-duke.edu" To: CCL Subject: CCL: Entropy Message-Id: <-41081-100120083028-21929-B1RHRwRIany0WkSsL81BfA(-)server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1250; format=flowed Date: Wed, 20 Jan 2010 08:30:15 -0500 MIME-Version: 1.0 Sent to CCL by: Yves Wang [yves.wang^_^duke.edu] Šimon Budzák budzak(-)fpv.umb.sk wrote: > > Sent to CCL by: =?windows-1250?Q?=8Aimon_Budz=E1k?= [budzak _ fpv.umb.sk] > Dear All, > > is there any publication about entropy of weakly bounded complexes > (like stacking interactions) – comparison of experimental and > theoretical results? For rigid molecules there is a lot of literature, > but what about weak interactions? Is harmonic approximation good > enough to describe small frequencies – from which the main part of > vibrational entropy comes? Is there something like hindered rotor > approximation also for internal rotations between constituent > molecules of weak complex? > > Thank you in advance. > Simonhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > Hi Simon, Please check this article out: Chem Review, 2009, 109 4092-4107. It's not quite what you are asking for, but I think you might be able to track down reference to get what you wanted. Best, -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5301 FFSC E-Mail: yves.wang]~[duke.edu Mail: Box 90317, Chemistry Department From owner-chemistry@ccl.net Wed Jan 20 09:06:01 2010 From: "chaitanya koppisetty ashok:-:chalmers.se" To: CCL Subject: CCL: Entropy Message-Id: <-41082-100120072938-15893-ZwLwkEEX84pIn/wNYsdY1A[-]server.ccl.net> X-Original-From: "chaitanya koppisetty" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 20 Jan 2010 12:53:00 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: "chaitanya koppisetty" [ashok~!~chalmers.se] The approximation often used in such type of vibrational entropy calculation is "rigi-rotor harmonic-oscillator" approximation. I guess the name is self explanatory. Just google for it, there is a lot of litt. However there are disadvantages with the above approximations since entropy due to conformational flexibility can not be modelled through the above approximation (Can anyone comment on this ? ) I am not 100% sure. Regards, Ashok. > > Sent to CCL by: ?imon Budzák [budzak _ fpv.umb.sk] > Dear All, > > is there any publication about entropy of weakly bounded complexes (like > stacking interactions) ? comparison of experimental and theoretical > results? For rigid molecules there is a lot of literature, but what > about weak interactions? Is harmonic approximation good enough to > describe small frequencies ? from which the main part of vibrational > entropy comes? Is there something like hindered rotor approximation also > for internal rotations between constituent molecules of weak complex? > > Thank you in advance. > Simon> > > From owner-chemistry@ccl.net Wed Jan 20 09:41:01 2010 From: "Harald Lanig harald.lanig,,chemie.uni-erlangen.de" To: CCL Subject: CCL: Molecular Modeling Workshop 2010 in Erlangen, Germany Message-Id: <-41083-100120063849-26058-TL7fmqAOlz/iGNJ0A+nVDw- -server.ccl.net> X-Original-From: Harald Lanig Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Date: Wed, 20 Jan 2010 12:03:01 +0100 MIME-Version: 1.0 Sent to CCL by: Harald Lanig [harald.lanig() chemie.uni-erlangen.de] Dear list subscribers, this year, the traditional Molecular Modeling Workshop in Erlangen=20 (formerly known as "Darmstadt workshop") takes place on March, Monday=20 15th - Tuesday 16th, 2010. Starting on Monday after lunch should allow=20 to avoid travelling on weekend keeping the expenses at a minimum. We are very happy to announce that two leading experts in their field=20 have agreed to give a plenary talk at the meeting: Prof. Holger Gohlke Heinrich-Heine-Universit=E4t Duesseldorf PD Dr. Dirk Zahn MPI f=FCr Chemische Physik fester Stoffe Dresden As every year, an interesting and successful workshop depends on your=20 contributions. Therefore let me invite you to submit talks and/or poster=20 titles via the registration form accessible on the workshop Web site http://www.chemie.uni-erlangen.de/ccc/conference/mmws10/ The deadline for all submissions is February 28th, 2010. I am happy to announce that a limited number of MGMS-DS bursaries for=20 students are available upon request. Please apply for travel support to=20 harald.lanig[*]chemie.uni-erlangen.de I am looking forward to meeting you in Erlangen soon! -Harald Lanig --=20 ------------------------------------------------------------------------ Dr. Harald Lanig Universitaet Erlangen/Nuernberg Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 harald DOT lanig AT chemie.uni-erlangen.de Fax +49(0)9131-85 26565 http://www.chemie.uni-erlangen.de/lanig ------------------------------------------------------------------------ From owner-chemistry@ccl.net Wed Jan 20 10:16:01 2010 From: "Thishana Singh singht##dut.ac.za" To: CCL Subject: CCL: Optimisation and freq using G09 Message-Id: <-41084-100120090601-10796-m6VWmdFjB/aCbWohtgqdOA|a|server.ccl.net> X-Original-From: "Thishana Singh" Date: Wed, 20 Jan 2010 09:05:57 -0500 Sent to CCL by: "Thishana Singh" [singht . dut.ac.za] Hello I have been trying to do an optimisation and frequency using G09. It continuously gives me error messages. The route section is as follows: #p pm6 opt=(calcfc,ts,noeigentest,loose) freq ub3lyp/6-31+g(d) Do I need to include one of the special IOp functions ? I would appreciate some help. Thanks Thishana From owner-chemistry@ccl.net Wed Jan 20 10:54:00 2010 From: "Thishana Singh singht__dut.ac.za" To: CCL Subject: CCL: IRCMax Calculation Message-Id: <-41085-100120091202-16099-/CNABjWP+3T+vqJhpMnUOQ|,|server.ccl.net> X-Original-From: "Thishana Singh" Date: Wed, 20 Jan 2010 09:11:58 -0500 Sent to CCL by: "Thishana Singh" [singht]*[dut.ac.za] Hello Does anyone know how to do an IRCMax calculation in G09 ? Please let me know and I will email you outside of this discussion list. Thanks Thishana From owner-chemistry@ccl.net Wed Jan 20 12:08:01 2010 From: "yahoo.com" To: CCL Subject: CCL:G: G03 Point Charges & Coordinates Message-Id: <-41086-100120084610-32646-59G+DNnuzv/WVZ3Bmt9D9A|,|server.ccl.net> X-Original-From: ahoo.com> Content-Type: multipart/alternative; boundary="0-959251483-1263991893=:20171" Date: Wed, 20 Jan 2010 04:51:33 -0800 (PST) MIME-Version: 1.0 Sent to CCL by:yahoo.com] --0-959251483-1263991893=:20171 Content-Type: text/plain; charset=us-ascii Dear CCLs, Regarding this example from Gaussian03 manual I have some questions: ====================================================== # RHF/STO-3G Opt=Z-Matrix Charge NoSymm Water, STO-3G, point charges 0,1 O H 1 R1 H 1 R2 2 A1 Variables: R1=1.0 R2=1.0 A1=105. 2.0 2.0 2.0 1.2 2.0 -2.0 2.0 1.1 =========================================================== 1- It is indicated in the G03 Manual that for point charges, x,y,z are the coordinates in the input orientation. This means that the reference point (x,y,x=0,0,0) for point charges is the first atom (Oxygen)(Right?) I want to put charges at a specific point in space considering the symmetry point of molecule as a reference point and coordinates. How can I do that? 2- In the output file I have: Point Charges: XYZ= 2.0000 2.0000 2.0000 Q= 1.2000 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 2.0000 -2.0000 2.0000 Q= 1.1000 A= 0.0000 R= 0.0000 C= 0.0000 Sum of input charges= 2.300000 Moments= 8.692740 0.377945 8.692740 Self energy of the charges = 0.1746284787 MM energy of the charges = 0.0000000000 Nuclear-Charge attraction = 3.5981154035 How the moments, self energy and Nuclear-Charge attraction have been computed and what are the units? Thanks for your help in advance. A.F. --0-959251483-1263991893=:20171 Content-Type: text/html; charset=us-ascii
Dear CCLs,

Regarding this example from Gaussian03 manual I have some questions:
======================================================
# RHF/STO-3G Opt=Z-Matrix Charge NoSymm 

Water, STO-3G, point charges 

0,1 
O 
H 1 R1 
H 1 R2 2 A1 
Variables: 
R1=1.0 
R2=1.0 
A1=105. 

2.0  2.0 2.0 1.2 
2.0 -2.0 2.0 1.1 
===========================================================
1- It is indicated in the G03 Manual that for point charges,  x,y,z are 
the coordinates in the input orientation. This means that the reference point (x,y,x=0,0,0) for point charges is the first atom (Oxygen)(Right?)
I want to put charges at a specific point in space considering the symmetry point of molecule as a reference point and
 coordinates. How can I do that?

2- In the output file I have:
Point Charges:
 XYZ=    2.0000    2.0000    2.0000 Q=    1.2000 A=    0.0000 R=    0.0000 C=    0.0000
 XYZ=    2.0000   -2.0000    2.0000 Q=    1.1000 A=    0.0000 R=    0.0000 C=    0.0000
 Sum of input charges=            2.300000
              Moments=            8.692740            0.377945            8.692740
 Self energy of the charges =         0.1746284787
 MM   energy of the charges =         0.0000000000
 Nuclear-Charge attraction  =         3.5981154035

How the moments, self energy and Nuclear-Charge attraction have been computed and what are the units?

Thanks for your help in advance.
A.F.




--0-959251483-1263991893=:20171-- From owner-chemistry@ccl.net Wed Jan 20 15:03:01 2010 From: "Morad El-Hendawy m80elhendawy*yahoo.com" To: CCL Subject: CCL: Optimisation and freq using G09 Message-Id: <-41087-100120150131-25532-fgaNHYM2UYdNWeiEK69HVQ,server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="0-511713080-1264017677=:11476" Date: Wed, 20 Jan 2010 12:01:17 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy/a\yahoo.com] --0-511713080-1264017677=:11476 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hey Thishana, Surely, you did big mistake; you used two different methods at the same tim= e- PM6 and DFT! Your problem would be solved if use only one method . Cheers, Morad El-Hendawy, Ireland --- On Wed, 1/20/10, Thishana Singh singht##dut.ac.za wrote: > From: Thishana Singh singht##dut.ac.za Subject: CCL: Optimisation and freq using G09 To: "El-Hendawy, Morad Metwally " Date: Wednesday, January 20, 2010, 4:05 PM Sent to CCL by: "Thishana=A0 Singh" [singht . dut.ac.za] Hello I have been trying to do an optimisation and frequency using G09. It contin= uously gives me error messages. The route section is as follows: #p pm6 opt= =3D(calcfc,ts,noeigentest,loose) freq ub3lyp/6-31+g(d) Do I need to include one of the special IOp functions ? I would appreciate some help. Thanks Thishana -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A=0A --0-511713080-1264017677=:11476 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hey Thishana,
Surely, you did big mistake;= you used two different methods at the same time- PM6 and DFT!
Your prob= lem would be solved if use only one method .
Cheers,
Morad El-Hendawy= ,
Ireland
--- On Wed, 1/20/10, Thishana Singh singht##dut.ac.za <owner-chemistry..ccl.net> wrote:

From: Thishana Singh singht##dut.ac.za <owner-chemistry..ccl.net>=
Subject: CCL: Optimisation and freq using G09
To: "El-Hendawy, Morad= Metwally " <m80elhendawy..yahoo.com>
Date: Wednesday, Janu= ary 20, 2010, 4:05 PM


Sent to CCL by: "= Thishana  Singh" [singht . dut.ac.za]
Hello

I have been tryi= ng to do an optimisation and frequency using G09. It continuously gives me = error messages. The route section is as follows: #p pm6 opt=3D(calcfc,ts,noeigen= test,loose) freq ub3lyp/6-31+g(d)
Do I need to include one of the specia= l IOp functions ?

I would appreciate some help.

Thanks
Thishana



-=3D This is automatically added to each message b= y the mailing script =3D-
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= =0A=0A --0-511713080-1264017677=:11476-- From owner-chemistry@ccl.net Wed Jan 20 16:00:00 2010 From: "victor[-]averell.umh.ac.be" To: CCL Subject: CCL:G: G03 Point Charges & Coordinates Message-Id: <-41088-100120134039-17719-mECEtd1PPRgNec1/1COwSQ:-:server.ccl.net> X-Original-From: victor[A]averell.umh.ac.be Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Wed, 20 Jan 2010 18:52:48 +0100 (NFT) MIME-Version: 1.0 Sent to CCL by: victor~~averell.umh.ac.be Dear , I reply to your first question only. To put your point charges where you want, you need to specify the geometry in symbolic cartesian coordinates, whose values are given below (some of these can be fixed), followed by the point charge cartesian coordinates and their values, and perform optimization with the keywords you already use. (The numeric values in my example mean nothing!) It looks like this: #P B3LYP/6-31g(d,p) charge nosymm opt=z-matrix symbolic cartesians 0 1 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 Variables: x1 = 7.3567 x2 = 8.0598 x3 = 7.3911 x4 = 5.9700 y1 = 7.3567 y2 = 8.0598 y3 = 7.3911 y4 = 5.9700 z1 = 7.3567 z2 = 8.0598 Constants: z3 = 7.3911 z4 = 5.9700 7.3567 -3.5359 -1.3318 0.1037 8.0598 -2.4023 -1.6977 0.1088 7.3911 -1.2321 -2.1055 -0.0185 5.9700 -1.2166 -2.2332 -9.3060e-3 Good luck! VG ___________________________________ On Wed, 20 Jan 2010, yahoo.com wrote: > Dear CCLs, > > Regarding this example from Gaussian03 manual I have some questions: > ====================================================== > # RHF/STO-3G Opt=Z-Matrix Charge NoSymm > > Water, STO-3G, point charges > > 0,1 > O > H 1 R1 > H 1 R2 2 A1 > Variables: > R1=1.0 > R2=1.0 > A1=105. > > 2.0 2.0 2.0 1.2 > 2.0 -2.0 2.0 1.1 > =========================================================== > 1- It is indicated in the G03 Manual that for point charges, x,y,z are > the coordinates in the input orientation. This means that the reference point (x,y,x=0,0,0) for point charges is the first atom (Oxygen)(Right?) > I want to put charges at a specific point in space considering the symmetry point of molecule as a reference point and coordinates. How can I do that? > > 2- In the output file I have: > Point Charges: > XYZ= 2.0000 2.0000 2.0000 Q= 1.2000 A= 0.0000 R= 0.0000 C= 0.0000 > XYZ= 2.0000 -2.0000 2.0000 Q= 1.1000 A= 0.0000 R= 0.0000 C= 0.0000 > Sum of input charges= 2.300000 > Moments= 8.692740 0.377945 8.692740 > Self energy of the charges = 0.1746284787 > MM energy of the charges = 0.0000000000 > Nuclear-Charge attraction = 3.5981154035 > > How the moments, self energy and Nuclear-Charge attraction have been computed and what are the units? > > Thanks for your help in advance. > A.F. > > > > > > > From owner-chemistry@ccl.net Wed Jan 20 18:04:00 2010 From: "mohamed aish mhmdaish++yahoo.com" To: CCL Subject: CCL:G: fluorescent enhancement and quenching Message-Id: <-41089-100120171508-29069-ywNsWi38gWhfYzfdBAXTvA[#]server.ccl.net> X-Original-From: mohamed aish Content-Type: multipart/alternative; boundary="0-1757739915-1264022098=:74651" Date: Wed, 20 Jan 2010 13:14:58 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: mohamed aish [mhmdaish]=[yahoo.com] --0-1757739915-1264022098=:74651 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear CCl=E2=80=99s I am wandering about the differences between the fluorescent enhancement an= d quenching and how can we differentiate between them using TDDFT (G03 and = ADF). I have another question and don=E2=80=99t know if this question has a= relation with the previous one or not: is there any benefit of the oscilla= tor strength value, in other words, this value could be attributed to the s= trength of fluorescence intensity, so, can we use it to judge on the enhanc= ement or quenching? I will be very appreciated for your answering. =C2=A0 Best Regards=0A=0A=0A ________________________________________________= __________________=0ALooking for the perfect gift? Give the gift of Flickr!= =0A=0Ahttp://www.flickr.com/gift/ --0-1757739915-1264022098=:74651 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear CCl=E2=80=99s

I am wandering about the differences b= etween the fluorescent enhancement and quenching and how can we differentia= te between them using TDDFT (G03 and ADF). I have another question and don= =E2=80=99t know if this question has a relation with the previous one or no= t: is there any benefit of the oscillator strength value, in other words, t= his value could be attributed to the strength of fluorescence intensity, so= , can we use it to judge on the enhancement or quenching? I will be very ap= preciated for your answering.

 
Best Regards

=0A=0A=0A=0A
The new Internet Explorer=C2=AE 8 - Faster, safer, easier. Optimized for = Yahoo! Get i= t Now for Free! --0-1757739915-1264022098=:74651-- From owner-chemistry@ccl.net Wed Jan 20 19:28:00 2010 From: "Matthew Clark mclark_+_pharmatrope.com" To: CCL Subject: CCL: Molecular Dynamics and Docking Message-Id: <-41090-100120182105-13244-Xon7r69pDpi2ERfdZnr/yg===server.ccl.net> X-Original-From: "Matthew Clark" Content-Type: multipart/alternative;boundary="----=_20100120174819_68176" Date: Wed, 20 Jan 2010 17:48:20 -0500 MIME-Version: 1.0 Sent to CCL by: "Matthew Clark" [mclark||pharmatrope.com] ------=_20100120174819_68176 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit One of the issues in using MD for docking is that, in general, MD does not move the molecule dramatically from the starting point. That is, it remains fairly close conformationally and positionally to wherever you happened to place it.  On the other hand, docking generally tries a lot of different poses and tells you what the best ones are. These are some recent interesting articles in the field: DynaDock: A new molecular dynamics-based algorithm for protein-peptide docking including receptor flexibility. http://www.ncbi.nlm.nih.gov/pubmed/20017216 Review : Recent progress and future directions in protein-protein docking. http://www.ncbi.nlm.nih.gov/pubmed/18336319 A systematic sampling method, which is like docking, but provides free energies: Fragment-based computation of binding free energies by systematic sampling. http://www.ncbi.nlm.nih.gov/pubmed/19610599 and a related method, available from pharmatrope http://pharmatrope.com/?q=node/17 Matt > > Sent to CCL by: "Werner K Schroedinger" [werner.schroedinger _ googlemail.com] > Hi, > > I wonder if you could facilitate me some of the following information: > > a) best article reviews about use of Molecular Dynamics (MD) for Protein-Ligand Docking > simulation and successful studies > > b) what do you think are the Pros and Cons of the use of MD for Prot-Lig Docking > > Thanks in advance > > WS Matthew Clark, Ph. D. Chief Technology Officer Pharmatrope Ltd. mclark|*|Pharmatrope.com http://pharmatrope.com ------=_20100120174819_68176 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 8bit
One of the issues in using MD for docking is that, in general, MD does not move the molecule dramatically from the starting point. That is, it remains fairly close conformationally and positionally to wherever you happened to place it.  On the other hand, docking generally tries a lot of different poses and tells you what the best ones are.

These are some recent interesting articles in the field:

DynaDock: A new molecular dynamics-based algorithm for protein-peptide docking including receptor flexibility.
http://www.ncbi.nlm.nih.gov/pubmed/20017216

Review : Recent progress and future directions in protein-protein docking.
http://www.ncbi.nlm.nih.gov/pubmed/18336319

A systematic sampling method, which is like docking, but provides free energies:
Fragment-based computation of binding free energies by systematic sampling.
http://www.ncbi.nlm.nih.gov/pubmed/19610599

and a related method, available from pharmatrope
http://pharmatrope.com/?q=node/17


Matt




>
> Sent to CCL by: "Werner K Schroedinger" [werner.schroedinger _ googlemail.com]
> Hi,
>
> I wonder if you could facilitate me some of the following information:
>
> a) best article reviews about use of Molecular Dynamics (MD) for Protein-Ligand Docking
> simulation and successful studies
>
> b) what do you think are the Pros and Cons of the use of MD for Prot-Lig Docking
>
> Thanks in advance
>
> WS


Matthew Clark, Ph. D.
Chief Technology Officer
Pharmatrope Ltd.
mclark|*|Pharmatrope.com
http://pharmatrope.com

------=_20100120174819_68176--