From owner-chemistry@ccl.net Thu Feb 24 09:52:00 2011 From: "li_qiang_000739!^!wuxiapptec.com li_qiang_000739!^!wuxiapptec.com" To: CCL Subject: CCL: How to predict powder or oily mode based on structure for the small molecules? Message-Id: <-44009-110224073049-1823-9xuoW7MS957hPHFSG31TOg_+_server.ccl.net> X-Original-From: "li_qiang_000739(~)wuxiapptec.com" Content-Language: zh-CN Content-Type: multipart/alternative; boundary="_000_0C00E3205F354F45876893243192C99598CFC35419CLUSTERCCR01p_" Date: Thu, 24 Feb 2011 20:30:34 +0800 MIME-Version: 1.0 Sent to CCL by: "li_qiang_000739---wuxiapptec.com" [li_qiang_000739---wuxiapptec.com] --_000_0C00E3205F354F45876893243192C99598CFC35419CLUSTERCCR01p_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Dear all, Do you have the experience about predicting powder or oily mode based on st= ructure for the small molecules? I think that melting point is a key property in the prediction, but I have = no a good software to calculate the melting point. Thank you for advance. Best regards, Li Qiang CADD Laboratory WUXI AppTec Co., Ltd. E-mail: li_qiang_000739 .. wuxiapptec.com Address: No.1 Building, 288 Fute Zhong Road, WaiGaoQiao Free Trade Zone, Shanghai, P.R.China PostCode: 200131 Tel: 86-21-50463316 Fax: 86-21-50461000 Web Site: www.wuxiapptec.com Inner Site: cadd.wuxiapptec.sh.cn ________________________________ Save paper. Protect the environment. Print only when necessary. This e-mail transmission may contain confidential or legally privileged inf= ormation belonging to WuXi AppTec Co., Ltd. The content of this transmissio= n is intended only for the individual or entity named in the e-mail address= . If you are not the intended recipient, you are hereby notified that any d= isclosure, copying, distribution, or reliance upon the content of this e-ma= il is strictly prohibited. If you have received this e-mail transmission in error, please reply to sen= der so that we can arrange correct delivery. Then please delete this messag= e from your inbox. --_000_0C00E3205F354F45876893243192C99598CFC35419CLUSTERCCR01p_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Dear all,
 
Do you have the experience about predicting powder or oily mode bas= ed on structure for the small molecules?
 
I think that melting point is a key property in the predi= ction, but I have no a good software to calculate the melting point.=
 
Thank you for advance.
 
Best regards,
Li Qiang

CADD = Laboratory
WUXI AppTec Co., Ltd.

E-mail:   li_qiang_000739 .. wuxiapptec.com

Address:  No.1 Building, 288 Fute Zhong Road, WaiGaoQiao Free
          Trade Zone, Shanghai, P.R.China
PostCode: 200131
Tel:      86-21-50463316
Fax:      86-21-50461000
Web Site: www.wuxiapptec.com
I= nner Site: cadd.wuxiapptec.sh.cn

 

Save paper. Protect the envi= ronment. Print only when necessary.

This e-mail transmission ma= y contain confidential or legally privileged information belonging to WuXi = AppTec Co., Ltd. The content of this transmission is intended only for the = individual or entity named in the e-mail address. If you are not the intended recipient, you are hereby notified th= at any disclosure, copying, distribution, or reliance upon the content of t= his e-mail is strictly prohibited.

If you have received this e-mail transmission in error, please reply to sen= der so that we can arrange correct delivery. Then please delete this messag= e from your inbox.
 --_000_0C00E3205F354F45876893243192C99598CFC35419CLUSTERCCR01p_-- From owner-chemistry@ccl.net Thu Feb 24 10:28:00 2011 From: "Rene Thomsen rt()molegro.com" To: CCL Subject: CCL: Molegro releases Molegro KNIME Extensions Message-Id: <-44010-110224081817-25183-D7zuo+GS+2jQeIZKLozYSQ__server.ccl.net> X-Original-From: "Rene Thomsen" Date: Thu, 24 Feb 2011 08:18:16 -0500 Sent to CCL by: "Rene Thomsen" [rt(!)molegro.com] Aarhus, Denmark, February 24th, 2011 - Molegro is pleased to announce the release of Molegro KNIME Extensions. New versions of Molegro Virtual Docker (MVD), Molegro Molecular Viewer (MMV), and Molegro Data Modeller (MDM) have been released, all with support for KNIME. The support for KNIME workflows makes it possible to integrate Molegro's products with existing software, such as accessing databases, preparing ligands using third-party software, and applying regression or classification models to data imported from databases. The Molegro KNIME extensions are available for free. For more details see: http://www.molegro.com/knime/ For more information, or to download trial versions of MVD/MDM, please visit our company website at: http://www.molegro.com or contact: Rene Thomsen, CEO Molegro C. F. Moellers Alle 8, Bldg. 1110 DK-8000 Aarhus Denmark E-mail: rt: ~ molegro.com Phone: (+45) 89 42 31 65 About Molegro Molegro is a Danish company founded in 2005. Our company concentrates on developing high- performance drug discovery solutions leading to a faster drug-development process. Our goal is to provide scientifically superior products focusing on both state-of-the-art algorithms and an intuitive graphical user interface experience. From owner-chemistry@ccl.net Thu Feb 24 13:10:00 2011 From: "Bob Clark drbobclark*_*gmail.com" To: CCL Subject: CCL: MedChem Designer: a free molecule drawing & property prediction tool from Simulations Plus Message-Id: <-44011-110224115755-5880-ht2YLDZtwYnV0ZNRf/feIA[A]server.ccl.net> X-Original-From: Bob Clark Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 24 Feb 2011 08:57:43 -0800 MIME-Version: 1.0 Sent to CCL by: Bob Clark [drbobclark-,-gmail.com] Dear all: MedChem Designer™ is a new, chemically intuitive molecule drawing tool available at no cost from Simulations Plus, Inc. You can use it to draw or modify multiple structures on the canvas, manipulate them using innovative drawing capabilities, then instantly predict values of key ADMET properties: S+logP, S+logD(7.4), TPSA, MWt, HBDH, HBA (N+O as M_NO), Rule of 5, and PEOE sigma charges - for FREE!. Many additional top-ranked property and toxicity predictions are available if you already have or get a license for ADMET Predictor™, the latest version of which (5.5.) includes metabolic site prediction models. Details of both programs & download instructions for MedChem Designer are available via the Products tab on the Simulations Plus homepage (http://www.simulations-plus.com). Full press releases are available on the website as well. Bob Clark Director, Life Sciences Simulations Plus, Inc. 42505 10th Street West Lancaster CA 93534 USA From owner-chemistry@ccl.net Thu Feb 24 13:45:00 2011 From: "AYARI N ayarin|-|hotmail.de" To: CCL Subject: CCL: input parameters Message-Id: <-44012-110224105735-2515-uIdCwhjue3SaaKUi8ai+qw\a/server.ccl.net> X-Original-From: "AYARI N" Date: Thu, 24 Feb 2011 10:57:30 -0500 Sent to CCL by: "AYARI N" [ayarin_-_hotmail.de] Dear users, I want to use the Monte-Carlo simulation for studding some physical properties in multi-component alloys but I have problem with the input data. The program needs a lot off energy parameters as: cohesive energies, lattice parameter of pure elements, vacancy formation energies and the pair energies between unlike atoms. It will be grateful if someone helps me with address of thermodynamic data base or methods to optimize these parameters. Best regards N.AYARI From owner-chemistry@ccl.net Thu Feb 24 17:09:00 2011 From: "Raphael Martinez raphaelmartinez1983++gmail.com" To: CCL Subject: CCL:G: HF or B3LYP for a transition state of an SN2 Rx Message-Id: <-44013-110224162929-22963-LlVmcsOIAH5Q0wDNKujL+Q:_:server.ccl.net> X-Original-From: "Raphael Martinez" Date: Thu, 24 Feb 2011 16:29:28 -0500 Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983++gmail.com] Hello everyone, I am new in the computational chemistry field, and I need to calculate the transition state of an SN2 reaction. I have access top Gaussian 03. I was wondering which method is better in order to identify the Delta-Enthalpy of the transition state, HF or B3LYP /(with 6-31g*). Also why? Thanks for the help From owner-chemistry@ccl.net Thu Feb 24 21:40:00 2011 From: "ashutosh gupta ashu1809 : gmail.com" To: CCL Subject: CCL: UV-VIS spectra values obtained computationally are different (TDDFT & CIS) for different concentrations Message-Id: <-44014-110224210529-20318-f/1wLbKI6HNCQJSswNteEQ%server.ccl.net> X-Original-From: ashutosh gupta Content-Type: multipart/alternative; boundary=00248c05002f4c5500049d11c344 Date: Fri, 25 Feb 2011 07:35:23 +0530 MIME-Version: 1.0 Sent to CCL by: ashutosh gupta [ashu1809 ~~ gmail.com] --00248c05002f4c5500049d11c344 Content-Type: text/plain; charset=ISO-8859-1 Hi, Greetings. I have a UV-Vis spectra of a compound at different concentrations. (10-2M to 10-5M) At higher concentration( ~10-2 M), the experimental peaks match well with TDDFT/6-31+G* values (400nm), whereas at lower concentration (~10-5M), the experimental peaks match with CIS/6-31+G* values (280 nm). The IR values obtained experimentally and computationally matches well (for DFT values). I would be thankful if someone could help me in knowing as to which value (TDDFT or CIS) to consider for assigning UV-VIS spectra computationally. thanking you. ashu --00248c05002f4c5500049d11c344 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
Greetings.

<= div>I have a UV-Vis spectra of a compound at different concentrations. (10-= 2M to 10-5M)

At higher concentration( ~10-2 M), the experimental pea= ks match well with TDDFT/6-31+G* values (400nm), whereas at lower concentra= tion (~10-5M), the experimental peaks match with CIS/6-31+G*=A0values (280 = nm).

The IR values obtained experimentally and computational= ly matches well (for DFT values).

I would be thank= ful if someone could help me in knowing as to which value (TDDFT or CIS) to= consider for assigning UV-VIS spectra computationally.

thanking you.
ashu
 --00248c05002f4c5500049d11c344-- From owner-chemistry@ccl.net Thu Feb 24 22:15:00 2011 From: "Ricardo Lewis Lambo luiz_iniciante-#-hotmail.com" To: CCL Subject: CCL:G: help with guassian Message-Id: <-44015-110224210225-11046-CE/tPBtwoDgvFNSwERF6Pw]=[server.ccl.net> X-Original-From: "Ricardo Lewis Lambo" Date: Thu, 24 Feb 2011 21:02:24 -0500 Sent to CCL by: "Ricardo Lewis Lambo" [luiz_iniciante_-_hotmail.com] Hello CCL Net, Gaussian novice here. I need to calculate the p_sigma and p_pi overlap integrals for various alkali metal/rare gas combinations and would like to use the (n+1)p rare gas orbitals and the wave functions for the ground state unoccupied metal valence np orbitals. Is it possible to do such a calculation with Gaussian, i.e. calculate the p_sigma and p_pi overlap integrals? If so, does anyone have an example of such code or at least the key command lines. We do not have Young or Foresman and Frisch at our university library, and of all the pages I have seen online about Gaussian none of them deal specifically with the question of overlap integrals. Would it be better then for me to use a different quantum chemistry package? Regards, Ricardo