... PyMol is a powerful drawing instrument and here we show how to plot Fukui function with PyMOL after two calculation steps with FireFly (PC-GAMESS). ... Because total HOMO orbital have two electrons and should be divided by two (see equations at the beginning). 1 комментарий " Building and plotting Fukui function with FireFly and PyMol " . Quantum chemistry information page ERG Research Group: Лаборатория теоретической биофизики написал (Май 20th, 2015 12:43 пп) . ... 2014 ERG Research Group . ...

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previous next contents elements attributes . ... Definitions . ... User agent . A user agent is any device that interprets HTML documents. ... User agents should continue to support deprecated elements for reasons of backward compatibility. ... An obsolete element or attribute is one for which there is no guarantee of support by a user agent. ... Element and attribute names are marked within the source HTML for the specification and may be rendered specially depending on your user agent. ...

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Fortran DVM - contents . Part 1 (1-4) . ... task . ... CDVM $ PROCESSORS P(NUMBER_OF_PROCESSORS( )) C arrays A1,A2,A3 - the function values on the previous iteration C arrays B1,B2,B3 - the ... current iteration REAL A1(M,N1+1), B1(M,N1+1) REAL A2(M1+1,N2+1), B2(M1+1,N2+1) REAL A3(M2+1,N2+1), B3(M2+1,N2+1) C declaration of task array CDVM $ TASK MB( 3 ) C aligning arrays of each block CDVM $ ALIGN B1(I,J) WITH A1(I,J) CDVM $ ALIGN B2(I,J) WITH A2(I,J) CDVM $ ALIGN B3(I,J) WITH A3(I,J) C ...

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... A. A. Berezhnoy1,2, N. Hasebe1, M. Kobayashi1, G. Michael3 and N. Yamashita1 1Advanced Research Institute for Science and Engineering, Waseda University, Tokyo, Japan 2Sternberg Astronomical Institute, Moscow, Russia 3German Aerospace Center, Institute for planetary research, Berlin, Germany Abstract: The quality of Lunar Prospector measurements of elemental composition of the lunar surface is checked by comparison between remote sensing and returned sample collection data sets. ...

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BILLIARD WALK ­ NEW SAMPLING ALGORITHM Gryazina E. 1, Polyak B. 1 Institute for Control Sciences RAS, 65, Profsoyuznaya st., Moscow, 117997, Russia, +7 (495) 334 7641, gryazina@gmail.com Generating points uniformly distributed in an arbitrary bounded (measurable) region QR (sampling) finds applications in many computational problems. ... The other sampling procedures use modern versions of Monte Carlo technique, based on Markov Chain Monte Carlo (MCMC) approach [1]. ... Algorithm of Billiard Walk 1. ...

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May 12, 1998 NOTES from May 9, 1998: The format of the Solar Event Lists was changed to include a standard SEC style header. ... Please send comments and suggestions to sec@sec.noaa.gov # # Missing data: //// # # Edited Events for 1998 May 11 # # Event Begin Max End Obs Q Type Loc/Frq Particulars Reg# #------------------------------------------------------------------------------- 2560 A0146 //// 1225 HOL ... The UT day of the event's begin time is the UT day of the list. ...

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Cell Biology International 27 (2003) 293­294 Cell Biology International www.elsevier.com/locate/jnlabr/ycbir Short communication Microtubule dynamics in living cells : direct analysis in the internal cytoplasm Ivan A. Vorobjev a a,* , Irina B. Alieva a, Ilya S. Grigoriev b, Gary G. Borisy c Laboratory of Cell Motility, A.N. Belozersky Institute, Moscow State University, Moscow, Russia b Department of ... These data demonstrate that MT growth is impeded at the cell margin. ...

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... An Analysis of Modern Discrete Movements of the Earth's Crustal Blocks in Geodynamically Active Regions Based on GPS Data V. S. Zakharov and D. A. Simonov Moscow State University, Moscow, 119991 Russia e mail: zakharov@dynamo.geol.msu.ru; simon@geol.msu.ru Received March 24, 2009 Abstract--In this work original algorithms are proposed that allow us to provide a set of points (clusters) on a surface that are in cooperative motion, on the basis of an analysis of GPS data. ... Method O1. ...

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... Effective Presentations . ... Read the following abstract and summarize the main points . ... And on a personal level, the ability to move the audience can shape the trajectory of a manager's career. ... You may open the presentation with a joke to get the audience's attention. Even if you write out your entire speech beforehand, you'll undoubtedly work to sound informal and conversational, possibly posing a few questions directly to the audience throughout the talk. ... Subject / title of talk. ...

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... You should add the following lines to your PC GAMESS/Firefly job: $ELDENS IEDEN=1 $END $ELPOT IEPOT=1 $END $CUBE CUBE=.T. mesh=coarse $END This will produce cube info for both density and ESP. You can choose to specify only $ELDENS or $ELPOT group, or both. ... Similarly, if $ELDENS group is provided with IEDEN = 1, MORB = 0 and the $CUBE group is provided with cube=.t., then a 3D "cube" of total density data will be punched. ... PC GAMESS v. 6.1 specific documentation . ...

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... Each day a different image or photograph of our fascinating universe is featured, along with a brief explanation written by a professional astronomer. June 16, 1998 . An Active Region of the Sun . Credit: A. Title ( Stanford Lockheed Institute ), TRACE , NASA . ... This false-color image depicts an active region near an edge of the Sun . Hot plasma is seen exploding off the Sun's photosphere and traveling along loops defined by the Sun's magnetic field . ... About APOD > . ...

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... Marcus theory of electron transfer implies rather weak (<0.05eV) electronic coupling between initial (locally excited, LE) and final (electron transfer, CT) states and presumes that the transition state is close to the crossing point of LE and CT terms. The value of electron transfer rate constant ket is controlled by the activation energy DG# which is a function of the reorganization energy (l/4) and electron transfer driving force DGet: ket = k0exp(-DG#/RT) and DG# = (l/4)(1+DGet/l)^2. ...

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... The primary subject of interest is tankyrase , a signaling molecule, which participate in regulation of telomere function and maintenance. ... In aging cells the telomeres can shrink until the cell reach a condition called cellular senescence . In germ line and stem cells a specific enzyme telomerase maintains the telomere length, but most cells of human body have no telomerase activity. ... For example, TERF proteins block telomeres and prevent them from binding telomerase. ...

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... 1 from allpy import protein . 2 alignment = protein . ... 6 def ranges_to_markup ( ranges ): . ... columns ) . ... 17 def markup_to_blocks ( markup ): . 18 """Convert markup line to a bunch of blocks, one for each sequential run.""" . ... 20 blocks = {} . 21 for mark , column in zip ( markup , alignment . ... 24 blocks [ mark ] = blocks . get ( mark , []) + [ block ] . ... 26 blocks [ mark ][ - 1 ] . ... 31 blocks = markup_to_blocks ( markup ) . 32 for block in blocks [ "-" ]: . ...

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