Abstract

The nonprofit international organization MDPI launched the first fully web-based, state-of-the-art virtual market for chem. exchange with substructure searchable, integrated database for chem. reagents from chem. companies (e.g., Aldrich) and rare chem. samples from individual chemists, at http//www.molmall.org server. The software from ChemExper has been already successfully used for publishing and substructure searching MolBank section of the online journal Molecules at the http://www.molbank.org server. Many chem. journals (e.g., Acta Chemica Scandinavica) started to encourage authors to deposit samples at MDPI in Switzerland at their instruction for authors. Authors can submit structures of samples directly on the internet. Chemist can search for reagents and rare samples on the constantly updated database with one query of substructure or structure, or contributors (suppliers), IUPAC name, etc. Or their combinations. The result displays as table on the internet. Progresses and some planned improvements will be discussed.
 
 

1-1-4.
Disinfectants and virucides for preventing AIDS. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), MEDI-284. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:617659 CAPLUS

Abstract

The human immunodeficiency virus (HIV) may stay outside of an animal bodyfor certain period of time in vaginal fluid, sperm and donated blood beforetransmitting to another body. These unique location and period of space-timemust be the weakest for the virus. In cases where the control of diseaseat other stages turned out to be very difficult or impossible, controlthe epidemics of viral disease, particularly AIDS, by disinfectants orvirucides should be greatly enhanced. Even though a MEDLINE search found212 titles using phrases "HIV disinfectants", no such product is availableso far. These products can be applied to the contacting area, such as vaginalarea, mouth, nose or hand as hand cream or those similar to a spermicide.They can be used in case that condom is not used. Projects to deactivateor remove HIV in the blood used for transfusion or in other blood productsby chem. or phys. methods or any combined methods would be very urgentand of great interest. International and national organizations may carryout very large scale related screening programs, in addn. to the existingsmall scaled projects. I will introduce the plan of MDPI (http://www.mdpi.org,an international organization for worldwide collection, deposit and exchangeof chem. samples) to support  these AIDS prevention programs andother programs for AIDS treatment by offering samples for related screenings.
 

3-1-2-6
Entropy and information. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), PHYS-354. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:543490 CAPLUS

Abstract

There are many types of entropy reported in the scientificliterature and there has been tremendous conceptual confusion (See the editorial of the new journal Entropy, ISSN 1099-4300, http://mdpi.org/entropy) [1]. It is proposedhere that "entropy () is information () loss" as the relationuniversally applicable to any entropy concept. º-º, where and are the maximal entropy and information. There are onlytwo types of entropy and information loss in all and any cases. One isdue to dynamic motion, which makes the increase in the accessible microstates.The other is due to similarity of the species used for information registration.These can be called dynamic entropy and static entropy, resp.1. Entropy,1999, , 1-3, and the citations.
 

3-1-2-5
Symmetry principle and similarity principle. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), PHYS-245. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:543380 CAPLUS

Abstract

Symmetry generally has been used to characterize structures as a pure math. attribute We consider the thermodn. implication of symmetry. Because symmetry has been related to order, the spontaneous formation of sym. structure has been regarded by Prigogine as "order out of chaos" and the example violating the second law of thermodn. Therefore, Prigogine's "dissipative structure theory" must be incorrect and remain useless (see also http://www.mdpi.org/entropy/entropyweb/prigogine.htm for other critique and an editorial at http://mdpi.org/entropy/htm/e1010001.htm). Symmetry is assocd. with the information loss or entropy increase or chaos based on a new theory, mainly the logarithmic relations of entropy and symmetry (the higher symmetry-higher entropy relation) for both staticdynamic systems and the similarity principle [1]. Rosen's symmetry principle [2] has been proved by the similarity principle [1] and the second law of thermodn. The similarity principle [1] and the symmetry principle [2] are closely connected and both are very useful for characterizing structural stability and process spontaneity Unlike Prigogine's, our results reconcile perfectly with the second law of thermodn. 1 Lin, S -K Similarity principle (http://mdpi.org/lin/similarity/similarity.htm) and the citations 2 "The symmetry group of the cause is a subgroup of the symmetry group of the effect" See: Rosen, J ; 1995; p.191.
 

3-1-2-4
Similarity principle and rejection of Gibbs paradox. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), PHYS-244. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:543379 CAPLUS

Abstract

Gibbs Paradox says that entropy of mixing or assembling with the increase in the property similarity (Figure a). Many authors say it (Figure b). Based on the rejection of the Gibbs paradox statement (see Figure c, and Lin, S.-K. 1997, ,145-153, and website http://mdpi.org/lin/similarity/), the similarity principle has been developed: The higher the property similarity among the components is, the more spontaneous will be the mixing, the assembling or the chem. bond formation process, and the more stable will be the mixt., the assemblage or the chem. bond.
 

3-1-2-3
Negative local thermodynamic temperature: Electronic motion. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), PHYS-242. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:543377 CAPLUS

Abstract

Supercond., superfluidity, electronic motion in atoms and mols. or hydrogen bond in ice are all the phenomena attributed to quantum effect. It is a fascinating observation that the kinetic motion of electrons in atoms and mols., or of the particles in any system of quantum effect, is the fastest at the ground state (not at an excited state!), after the total energy is exaustively reduced Accoring to the concept of local thermodn. of Ghosh et al and the fact that the kinetic energy K (consequently the entropy S) of electronic motion in mols. increases while locally the total energy E reduces. It is argued that, relative to the conventional thermodn. temp., a local thermodn. temp. T of electronic motion can be defined which is neg. according to the neg. temp. criterion [1-2] This concept is useful for understanding and generalizing various symmetry breaking phenomena 1 Ramsey, N F Phys Rev 1956, 103, 20-28 2 Kolossvary, I Entropy 1999, 1, 4-8 (http://www.mdpi.org/entropy/list99.htm) and citations.
 

Similarity rule and complementarity rule. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), ORGN-449. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:542831 CAPLUS

Abstract

Similarity rule (a component in a mol. recognitionprocess loves others of alike properties) predicts the affinity of individualsof properties. On the contrary, various complementarityrules predict the affinity of individuals of certain oropposite properties. Both types of rule still remain empirical. I am tryingto use the concept of entropy as information loss [1] to set up a plausibletheoretical foundation for these rules. In addn. to the well-known criterionof minimization of energy and of maximization of thermodn. entropybased on calorimetry, there should be entropy (or usually called informationalentropy) defined as pure information loss (which cannot be measured bycalorimetry) based on information theory to explain the obsd. equilibriumconstants. Information loss happens when either the no. of the information-recordingindividuals (components) or the no. of their apparent distinguishablespecies of these individuals decreases. Similarity rule can be explainedby similarity principle [1] after rejection of Gibbs' and revised relationsof entropy-similarity [1]. Quant. assessment of the entropy increaseor information loss has been made possible from the reduced species numberduring process driven by hydrophobic effect (HE), where components of verysimilar properties assembles together. Complementarities during all kindsof chem. and phys. interaction, such as enzyme and substrate combination,hydrogen bond and electrostatic interation, can be defined and quantitativelycalcd. as parts of reducible information due to the decrease of thenumbers of the information recording individual after any successful tightinteraction or combination. Furthermore, similarity principle conforms withsymmetry principle [1]. Complementarity rules are related to asymmetry.1. See http://mdpi.org/lin/similarity/similarity.htmand citations.
 

3-1-2-1
Ugly symmetry. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), ORGN-227. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:542606 CAPLUS

Abstract

"Symmetry is beauty" or "symmetry is a measure of beauty" asa scientific conception is very misleading and wrong. Symmetry is in principle ugly because it is assocd. with information loss or entropy increase, based on my new theory, mainly the logarithmic relations of entropy andsymmetry for both static and dynamic systems and the similarity principle (see papers listed at http://www.mdpi.org/lin/lin-rpu.htm, particularly Lin, S. Correlation of Entropy with Similarity and Symmetry. , 1996, , 367-376). The Greek word symmetry means "sameness measure". It is therefore closely related to distinguishability or similarity. Sym. structure is stable but not necessarily beautiful. All spontaneous processes lead to the highest symmetry which is the equil. or a state of "death". Life is beautiful but full of asymmetry. It has certain symmetry for stability reasons. It has been shown by the history of chem. science and demonstrated by the modern arts of chem., particularly org. synthesis, that chemists endeavor to seek for asymmetry related to both structure and process, not at all for symmetry.
 

2-3-2
Stereochemical representation by wedges and a one-wedge convention. Lin, Shu-Kun. linmdpi.org, http://mdpi.org/lin/, MDPI, Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), ORGN-198. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:542577 CAPLUS

Abstract

For representing a quadrivalent center of carbon atom, thesolid wedge, broken wedge, broken line, solid bar, and broken bar and theircombinations have been used, which may cause confusion and ambiguity. Thehistorical background of this situation will be given. I found earlierthat only one solid wedge is enough for a quadrivalent center (Lin, S.-K. ,1992, , 274). The three normal bondsare imagined as bonds distributed, in a shown order, on a cone at the oppositeside of the solid wedge. The recent modification of this one-wedgeconvention (http://www.mdpi.org/lin/wedge/wedge2.htm)will be discussed. Further suggestions are welcomed.
 

1-1-3
Chemical samples preservation and exchange. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), ENVR-111. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:541041 CAPLUS

Abstract

The disposal of old chem. samples is costly and generate environmental problems. Chemists contribute not only new chemicalknowledge but also new substances. However, more than 99% of 19,000,000compds. recorded in literature exist only on paper; they were discardedby chemists. The lost samples cannot always be reproduced. Reproductionof samples (at least 1/3 of the time spent by a chemist is for reproductionaccording to literature) is expensive and time-consuming, and contributesto environmental damage. A professionally well-purified and stored samplescan be preserved for decades or even longer (See also S.-K. Lin, 1997,,1-2. Http://www.mdpi.org/mols./edito197.htm;S.-K. Lin, May 26, 1997, p. Chemicalsamples archives are priceless resources which can tremendously facilitateand speed-up discovery of all kinds of new drugs and for the developmentof many other chem. products. They can also be used as authentic analyticalreference samples for environmental sciences. It is necessary to carryout worldwide collection, deposit and exchange of all chem. samples- a project of "samples recycling". The achievement of the internationalnonprofit organization MDPI (http://www.mdpi.org/)during the recent 4 yr is reported.
 

2-2-3
MolBank: Preservation and publication of chemical reaction data. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-078. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:540444 CAPLUS

Abstract

Mols.(http://mdpi.org/mols./, ISSN 1420-3049) publishes in the section of MolBank(http://mdpi.org/molbank) very short notes of exptl. data recordsfor individual mols. Any scattered, unassembled exptl. data forindividual compds. which is conventionally not publishable is particularlywelcomed, to be published as one-paper one-page for one structure and givenspecial page nos. (M1, M2, etc.). They have been published in HTML format, with at least a formula of the target mol. MDL MOL fileis also included for every MolBank short notes. All papers submitted forconsideration and publication in this column of "MolBank" have been refereedand the accepted papers edited (English cor. and format unified). The related chem. samples are in most cases available and the availability information is also published. All papers published in the MolBank section have been indexed andabstracted by several leading indexing and abstracting services, includingChem. Abstrs.; CAPLUS; Science Citation Index Expanded; SciSearch,Research Alert; Chem. Citation Index; Current Contents/Phys., Chem.& Earth Sciences. This is the first online publication of exptl. chem. I will report the experience and the planned improvementof the MolBank section and the journal Mols.
 

2-1-2
Authors' e-mail address and URL to be added to chemical abstracts. Lin, Shu-Kun. Molecular Diversity Preservation International, Basel, Switz. Book of Abstracts, 218th ACS National Meeting, New Orleans, Aug. 22-26 (1999), CINF-016. Publisher: American Chemical Society, Washington, D. C CODEN: 67ZJA5 Conference; Meeting Abstract written in English. AN 1999:540382 CAPLUS

Abstract

It is suggested that CAS add authors' e-mail addresses, if availablein the original publications, to the entries.Authors' URL or website addresses also can be included. These may be treatedas an important part of a full address. MDPI's journals(http://mdpi.org/mols.) and (http://mdpi.org/entropy) publishes authors' e-mail address, URL, telephone andfax nos., in addn. to their full surface mail address. E-mail address isnormally concise, particularly useful and should be included in abstrs. To include e-mailswill be of great convenience for readers to request for reprintsand other convenient contacts with the authors or for discussions. Old e-mail addressmight be used even if you move to a new place. E-mail is very fast. It is the least expensive way of communication.Here, I have successfully put. My e-mail lin dpi.org and URL http://www.mdpi.org/lin/in the author's address of this abstr. and hope the modulators do not delete them. Some otherarguments and a summary of the discussions at CHMINF-L mailing list (CHMINF-LLISTSERV.INDIANA.EDU,http://listserv.indiana.edu/archives/chminf-l.html) during Feb. 1999will be presented.
 

1-1-1
Guide to the deposit and exchange of compound samples. Lin, Shu-Kun. Molecular Diversity Preservation International (MDPI), Basel, Peop. Rep. China. Book of Abstracts, 212th ACS National Meeting, Orlando, FL, August 25-29 (1996), CHAL-012. Publisher: American Chemical Society, Washington, D. C CODEN: 63BFAF Conference; Meeting Abstract written in English. AN 1996:413127 CAPLUS

Abstract

The program of seed and microorganism collections in many countries has been quite successful for biodiversity preservation. For mol. diversity preservation (For literature, visit: http://www.unibas.ch/mdpi/proposal.htm) there should be the coordinated, worldwide collection, deposit, storage and exchange of all the synthetic and natural compds. MDPI prepd. a provisional version of an international treaty, The Treaty on the International Recognition of the Deposit of Compds. for the Purposes of Patent and Publication Procedures, and the assocd. regulations and rules for these activities. In collaboration with the publishing company Springer-Verlag, we publish the first journal, Mols. (visit http://science.springer.de/molec/mol.htm), that encourages authors to submit compd. samples for exchange. The idea of this program is to supply both chem. information as well as the chem. substances themselves. There are several urgent legal issues in this unprecedented project which need to be carefully considered. We suggest that those MDPI-registered samples requested and used should be treated by the users as if the samples were obtained according to published literature, specifically Mols. or therein relevant cited ref.(s), including patents.