Holdings: Computational chemistry

Computational chemistry: applications and new technologies

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Bibliographic Details
Other Authors:	Ramasami, Ponnadurai 1969- (Editor)
Format:	Book
Language:	English
Published:	Berlin ; Boston De Gruyter [2021]
Subjects:	Computational chemistry Chemoinformatik Theoretische Chemie Theoretische Physik
Online Access:	https://www.degruyter.com/books/9783110682007 Inhaltsverzeichnis
Physical Description:	XIV, 260 Seiten Illustrationen, Diagramme 24 cm x 17 cm
ISBN:	9783110682007

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adam_text	CONTENTS CEMAL PARLAK, BERNA SUMEYRA ATAN, LYDIA RHYMAN AND PONNADURAI RAMASAMI 1 STRUCTURAL AND SPECTROSCOPIC PROPERTIES OF 3-HALOGENOBENZALDEHYDES: DFT AND TDDFT SIMULATIONS - 1 1.1 1.2 1.3 1.3.1 1.3.2 1.3.3 1.4 INTRODUCTION - 1 COMPUTATIONS ---- 2 RESULTS AND DISCUSSION - 3 ANALYSIS OF STRUCTURE - 3 ANALYSIS OF CARBONYL STRETCHING FREQUENCY ---- 3 ELECTRONIC PROPERTIES - 9 CONCLUSIONS ---- 11 INDEX ---- 13 REFERENCES - 13 FRANCIS OPOKU AND PENNY P. GOVENDER 2 ATOMISTIC INSIGHT INTO THE SIGNIFICANTLY ENHANCED PHOTOVOLTAIC CELLS OF MONOLAYER GATE 2 VIA TWO-DIMENSIONAL VAN DER WAALS HETEROSTRUCTURES ENGINEERING ----- 15 2.1 INTRODUCTION ---- 15 2.2 COMPUTATIONAL DETAILS - 17 2.3 RESULTS AND DISCUSSION ---- 18 2.3.1 STRUCTURE MODELS AND ELECTRONIC PROPERTIES OF MONOLAYERS - 18 2.3.2 THE CATALYTIC STABILITY OF THE MTE 2 /GATE VDW HETEROSTRUCTURES ---- 19 2.3.3 ELECTRONIC PROPERTIES OF THE MTE 2 /GATE VDW HETEROSTRUCTURES - 20 2.3.4 OPTICAL PROPERTIES - 25 2.3.5 PCE OF PHOTOVOLTAIC CELLS - 26 2.4 CONCLUSIONS ----- 27 REFERENCES - 28 SULOCHANA BHALEKAR, ARCHANA BHAGWAT AND NAGAIYAN SEKAR 3 FLUORESCENT STYRYL CHROMOPHORES WITH RIGID (PYRAZOLE) DONOR AND RIGID (BENZOTHIOPHENEDIOXIDE) ACCEPTOR - COMPLETE DENSITY FUNCTIONAL THEORY (DFT), TDDFT AND NONLINEAR OPTICAL STUDY - 33 3.1 INTRODUCTION ---- 33 3.1.1 COMPUTATIONAL DETAILS - 35 3.1.2 THEORETICAL INTERPRETATION - 35 3.1.3 TDDFT ANALYSIS FOR ABSORPTION AND EMISSION - 36 3.1.4 TDDFT EMISSION PARAMETERS OBTAINED FROM FIRST EXCITED STATE GEOMETRY ---- 36 3.1.5 FRONTIER MOLECULAR ORBITAL ENERGIES (FMOS) - 41 VIII - CONTENTS 3.1.6 3.1.7 3.1.8 3.1.9 3.2 ELECTROPHILICITY INDEX - 44 HYPERPOLARIZABILITY OF LA, LB AND 1C IN ALL FUNCTIONALS ---- 46 FUNDAMENTAL LIMITS OF HYPERPOLARIZABILITY ---- 52 INTRINSIC HYPERPOLARIZABILITY - 53 CONCLUSIONS ---- 53 REFERENCES - 54 SUVIDHA SHINDE, NAGAIYAN SEKAR 4 COMPARATIVE STUDIES OF EXCITED STATE INTRAMOLECULAR PROTON TRANSFER (ESIPT) AND AZO-HYDRAZONE TAUTOMERISM IN NAPHTHALENE-BASED FLUORESCENT ACID AZO DYES BY COMPUTATIONAL STUDY - 61 4.1 4.2 4.2.1 4.2.2 4.3 4.3.1 4.3.2 4.3.3 4.3.4 4.3.5 INTRODUCTION ---- 61 EXPERIMENTAL SECTION - 62 COMPUTATIONAL DETAILS - 62 SYNTHESIS - 63 RESULTS AND DISCUSSION - 63 DFT STUDY ---- 63 GEOMETRY OPTIMIZATION ---- 64 CALCULATED ENERGIES OF TAUTOMERIC FORMS - 66 FRONTIER MOLECULAR ORBITALS - 66 COMPARATIVE ENERGIES AND FMOS OF REPRESENTATIVE NAPHTHOL AND ITS ANALOGS ---- 68 4.3.6 4.3.7 4.3.8 4.4 MOLECULAR ELECTROSTATIC POTENTIAL ANALYSIS - 72 ELECTROPHILICITY INDEX ---- 74 HYPER-HARDNESS VALUES OF MOLECULES ---- 75 CONCLUSIONS ---- 78 REFERENCES - 80 IBRAHIM OLASEGUN ABDULSALAMI, BANJO SEMIRE AND ISA ADEWALE BELLO 5 THEORETICAL EXAMINATION OF EFFICIENCY OF ANTHOCYANIDINS AS SENSITIZERS IN DYE-SENSITIZED SOLAR CELLS - 83 5.1 5.2 5.3 5.3.1 5.3.2 INTRODUCTION - 83 COMPUTATIONAL DETAILS ---- 86 RESULTS AND DISCUSSION ---- 87 MOLECULAR GEOMETRY - 87 FRONTIER MOLECULAR ORBITALS AND BAND GAP ENERGIES OF THE STUDIED MOLECULES ---- 88 5.3.3 5.3.4 ELECTRONIC PROPERTIES OF THE MOLECULES STUDIED ---- 94 REACTIVITY DESCRIPTORS AND ELECTRONIC PROPERTIES OF THE DYE MOLECULES IN DIFFERENT MEDIA FOR THE DYE, SEMICONDUCTOR AND THE DYE-SEMICONDUCTOR COUPLES - 96 CONTENTS - IX 5.3.5 LOCAL REACTIVITY DESCRIPTORS - 97 5.4 CONCLUSIONS ---- 99 REFERENCES - 100 JOSHUA OLUWASEGUN BAMIDELE, GEORGE OCHE AMBROSE AND OLUWASEUN SULEIMAN ALAKANSE 6 SELECTION OF OXYPEUCEDANIN AS A POTENTIAL ANTAGONIST FROM MOLECULAR DOCKING ANALYSIS OF HSP90 - 103 6.1 INTRODUCTION - 103 6.2 METHODOLOGY ---- 104 6.2.1 LIGAND SELECTION AND PREPARATION - 104 6.2.2 THE TARGET PROTEIN PREPARATION AND ACCESSION -----104 6.2.3 MOLECULAR DOCKING EMPLOYING PYRX -----106 6.2.4 VALIDATION OF DOCKING RESULTS - 106 6.3 RESULTS AND DISCUSSION - 107 6.4 CONCLUSIONS - 110 REFERENCES - 110 ADEDOYIN IGUNNU, GEORGE OCHE AMBROSE AND TEMIDAYO OLAMIDE ADIGUN 7 MECHANISTIC INSIGHT INTO THE INTERACTIONS BETWEEN THIAZOLIDINEDIONE DERIVATIVES AND PTP-1B COMBINING 3D QSAR AND MOLECULAR DOCKING IN THE TREATMENT OF TYPE 2 DIABETES - 113 7.1 INTRODUCTION ---- 114 7.2 MATERIALS AND METHODS ---- 115 7.2.1 EXPERIMENTAL DATA - 115 7.2.2 ACCESSION OF CHEMICAL STRUCTURES AND DESCRIPTORS GENERATION - 115 7.2.3 DATA NORMALIZATION - 116 7.2.4 SELECTION OF TRAINING AND TEST SET - 117 7.2.5 GENETIC ALGORITHM-MULTIPLE LINEAR REGRESSION (GA-MLR) QSAR MODEL DEVELOPMENT - 118 7.2.6 MODEL VALIDATION ---- 119 7.2.7 GEOMETRY OPTIMIZATION ---- 120 7.2.8 MOLECULAR DOCKING USING PYRX -----120 7.3 RESULTS AND DISCUSSION - 121 7.3.1 PRINCIPAL COMPONENTS ANALYSIS - 121 7.3.2 DESCRIPTORS SELECTION - 121 7.3.3 DEVELOPMENT AND VALIDATION OF QSAR MODELS - 122 7.3.4 DOCKING ANALYSIS - 125 7.4 CONCLUSIONS ---- 131 REFERENCES - 132 X - CONTENTS ALEKSEY E. KUZNETSOV 8 REVIEW OF RESEARCH OF NANOCOMPOSITES BASED ON GRAPHENE QUANTUM DOTS ----- 135 8.1 INTRODUCTION ---- 135 8.2 GRAPHENE QDS-BASED NANOCOMPOSITES - 136 8.2.1 QDS-NANOCOMPOSITES WITH PORPHYRINS AND THEIR DERIVATIVES 136 8.2.2 NANOCOMPOSITES/COMPLEXES INVOLVING OTHER COMPOUNDS - 143 8.3 CONCLUSIONS AND PERSPECTIVES ----- 152 REFERENCES ---- 153 OLUWAKEMI A. OLOBA-WHENU, IDRIS 0. JUNAID AND CHUKWUEMEKA ISANBOR 9 A COMPUTATIONAL STUDY OF THE S N AR REACTION OF 2-ETHOXY 3,5-DINITROPYRIDINE AND 2-METHOXY-3,5-DINITROPYRIDINE WITH PIPERIDINE ----- 161 9.1 INTRODUCTION ---- 161 9.2 COMPUTATIONAL DETAILS ---- 164 9.3 RESULTS AND DISCUSSION -----164 9.3.1 THE BASE-CATALYZED PATHWAY - 169 9.3.2 COMPARISON OF BOTH PATHWAYS ----- 171 9.4 CONCLUSIONS ---- 173 REFERENCES ---- 174 KAZEEM ADELANI ALABI, IBRAHIM OLASEGUN ABDULSALAMI, MORIAM DASOLA ADEOYE, SHUKURAT MODUPE ADERINTO AND RASHEED ADEWALE ADIGUN 10 SYNTHESIS, CHARACTERIZATION AND COMPUTATIONAL STUDIES OF L,3-BIS[(E) FURAN-2-YL)METHYLENE]UREA AND L,3-BIS[(E)-FURAN-2-YL)METHYLENE] THIOUREA - 177 10.1 INTRODUCTION ---- 177 10.2 MATERIALS AND METHODOLOGIES ----- 179 10.2.1 EXPERIMENTAL DETAILS ---- 179 10.2.2 COMPUTATIONAL RESULTS ---- 181 10.3 RESULTS AND DISCUSSION ---- 181 10.3.1 RESULTS ----- 181 10.4 CONCLUSIONS ---- 185 REFERENCES ---- 185 MIREILLE K. BILONDA AND LILIANA MAMMINO 11 COMPUTATIONAL STUDIES OF BIOLOGICALLY ACTIVE ALKALOIDS OF PLANT ORIGIN: AN OVERVIEW - 187 11.1 INTRODUCTION ---- 188 11.1.1 IMPORTANCE OF COMPUTATIONAL STUDIES OF BIOLOGICALLY ACTIVE MOLECULES - 188 CONTENTS - XI 11.1.2 11.1.3 11.2 11.2.1 11.2.2 11.2.3 11.2.4 11.2.5 CLASSIFICATION AND PROPERTIES OF ALKALOIDS ---- 189 TYPES OF ALKALOIDS CONSIDERED IN THIS WORK - 190 CONFORMATIONAL STUDIES OF ALKALOIDS FROM NATURAL SOURCES - 195 ROLES OF CONFORMATIONAL STUDIES ---- 195 CONFORMATIONAL STUDIES OF CINCHONA ALKALOIDS (CAS) -----196 CONFORMATIONAL STUDIES OF NICOTINOIDS - 201 CONFORMATIONAL STUDIES OF PYRAZOLE ALKALOIDS (PA) ---- 203 CONFORMATIONAL STUDIES OF NAPHTHYLISOQUINOLINE ALKALOIDS (NAS) - 204 11.3 11.4 EXAMPLES OF INTERMOLECULAR INTERACTIONS AND DOCKING STUDIES - 205 EXAMPLES OF COMPUTATIONAL STUDIES AIMED AT CONFIRMING OR ELUCIDATING EXPERIMENTAL RESULTS - 205 11.5 DISCUSSION AND CONCLUSIONS - 206 REFERENCES ---- 208 TUNDE L. YUSUF, ERIC 0. AKINTEMI, SULAIMON OLAGBOYE AND GIDEON F. TOLUFASHE 12 INVESTIGATING THE BIOLOGICAL ACTIONS OF SOME SCHIFF BASES USING DENSITY FUNCTIONAL THEORY STUDY - 219 12.1 12.2 12.3 12.3.1 12.3.2 12.3.3 12.3.4 12.3.5 12.4 INTRODUCTION ---- 219 MATERIALS AND METHODS - 221 RESULTS AND DISCUSSION - 222 MOLECULAR GEOMETRY - 222 MOLECULAR ELECTROSTATIC POTENTIAL (ESP) SURFACE - 222 FRONTIER MOLECULAR ORBITALS - 224 GLOBAL REACTIVITY DESCRIPTORS ---- 225 SPECTROSCOPIC FEATURES - 226 CONCLUSIONS ---- 229 REFERENCES - 230 BORIS D. BEKONO, ALFRED N. SONA, DONATUS B. ENI, LUC C. 0. OWONO, EUGENE MEGNASSAN AND FIDELE NTIE-KANG 13 MOLECULAR MECHANICS APPROACHES FOR RATIONAL DRUG DESIGN: FORCEFIELDS AND SOLVATION MODELS - 233 13.1 13.2 13.2.1 13.2.2 13.2.3 INTRODUCTION ---- 233 MOLECULAR MECHANICS ---- 235 THE RATIONALE OF MOLECULAR MECHANICS METHODS - 235 UNDERLYING PRINCIPLES OF MOLECULAR MECHANICS - 235 QUANTUM MECHANICAL (QM) VERSUS MOLECULAR MECHANICAL (MM) ---- 236 13.3 FORCE FIELDS FOR MOLECULAR MECHANICS ANALYSIS OF PROTEIN AND MACROMOLECULAR SYSTEMS - 238 13.3.1 FORCE FIELD TERMS ---- 238 XII - - CONTENTS 13.3.2 GENERAL CLASSIFICATION OF FORCE FIELDS - 242 13.3.3 FORCE FIELD APPLICATIONS ---- 245 13.4 SOLVATION MODELS ---- 246 13.4.1 RATIONALE ---- 246 13.4.2 IMPLICIT AND EXPLICIT MODELS ---- 247 13.5 CONCLUSIONS ---- 248 REFERENCES ---- 250 INDEX -----255
adam_txt	CONTENTS CEMAL PARLAK, BERNA SUMEYRA ATAN, LYDIA RHYMAN AND PONNADURAI RAMASAMI 1 STRUCTURAL AND SPECTROSCOPIC PROPERTIES OF 3-HALOGENOBENZALDEHYDES: DFT AND TDDFT SIMULATIONS - 1 1.1 1.2 1.3 1.3.1 1.3.2 1.3.3 1.4 INTRODUCTION - 1 COMPUTATIONS ---- 2 RESULTS AND DISCUSSION - 3 ANALYSIS OF STRUCTURE - 3 ANALYSIS OF CARBONYL STRETCHING FREQUENCY ---- 3 ELECTRONIC PROPERTIES - 9 CONCLUSIONS ---- 11 INDEX ---- 13 REFERENCES - 13 FRANCIS OPOKU AND PENNY P. GOVENDER 2 ATOMISTIC INSIGHT INTO THE SIGNIFICANTLY ENHANCED PHOTOVOLTAIC CELLS OF MONOLAYER GATE 2 VIA TWO-DIMENSIONAL VAN DER WAALS HETEROSTRUCTURES ENGINEERING ----- 15 2.1 INTRODUCTION ---- 15 2.2 COMPUTATIONAL DETAILS - 17 2.3 RESULTS AND DISCUSSION ---- 18 2.3.1 STRUCTURE MODELS AND ELECTRONIC PROPERTIES OF MONOLAYERS - 18 2.3.2 THE CATALYTIC STABILITY OF THE MTE 2 /GATE VDW HETEROSTRUCTURES ---- 19 2.3.3 ELECTRONIC PROPERTIES OF THE MTE 2 /GATE VDW HETEROSTRUCTURES - 20 2.3.4 OPTICAL PROPERTIES - 25 2.3.5 PCE OF PHOTOVOLTAIC CELLS - 26 2.4 CONCLUSIONS ----- 27 REFERENCES - 28 SULOCHANA BHALEKAR, ARCHANA BHAGWAT AND NAGAIYAN SEKAR 3 FLUORESCENT STYRYL CHROMOPHORES WITH RIGID (PYRAZOLE) DONOR AND RIGID (BENZOTHIOPHENEDIOXIDE) ACCEPTOR - COMPLETE DENSITY FUNCTIONAL THEORY (DFT), TDDFT AND NONLINEAR OPTICAL STUDY - 33 3.1 INTRODUCTION ---- 33 3.1.1 COMPUTATIONAL DETAILS - 35 3.1.2 THEORETICAL INTERPRETATION - 35 3.1.3 TDDFT ANALYSIS FOR ABSORPTION AND EMISSION - 36 3.1.4 TDDFT EMISSION PARAMETERS OBTAINED FROM FIRST EXCITED STATE GEOMETRY ---- 36 3.1.5 FRONTIER MOLECULAR ORBITAL ENERGIES (FMOS) - 41 VIII - CONTENTS 3.1.6 3.1.7 3.1.8 3.1.9 3.2 ELECTROPHILICITY INDEX - 44 HYPERPOLARIZABILITY OF LA, LB AND 1C IN ALL FUNCTIONALS ---- 46 FUNDAMENTAL LIMITS OF HYPERPOLARIZABILITY ---- 52 INTRINSIC HYPERPOLARIZABILITY - 53 CONCLUSIONS ---- 53 REFERENCES - 54 SUVIDHA SHINDE, NAGAIYAN SEKAR 4 COMPARATIVE STUDIES OF EXCITED STATE INTRAMOLECULAR PROTON TRANSFER (ESIPT) AND AZO-HYDRAZONE TAUTOMERISM IN NAPHTHALENE-BASED FLUORESCENT ACID AZO DYES BY COMPUTATIONAL STUDY - 61 4.1 4.2 4.2.1 4.2.2 4.3 4.3.1 4.3.2 4.3.3 4.3.4 4.3.5 INTRODUCTION ---- 61 EXPERIMENTAL SECTION - 62 COMPUTATIONAL DETAILS - 62 SYNTHESIS - 63 RESULTS AND DISCUSSION - 63 DFT STUDY ---- 63 GEOMETRY OPTIMIZATION ---- 64 CALCULATED ENERGIES OF TAUTOMERIC FORMS - 66 FRONTIER MOLECULAR ORBITALS - 66 COMPARATIVE ENERGIES AND FMOS OF REPRESENTATIVE NAPHTHOL AND ITS ANALOGS ---- 68 4.3.6 4.3.7 4.3.8 4.4 MOLECULAR ELECTROSTATIC POTENTIAL ANALYSIS - 72 ELECTROPHILICITY INDEX ---- 74 HYPER-HARDNESS VALUES OF MOLECULES ---- 75 CONCLUSIONS ---- 78 REFERENCES - 80 IBRAHIM OLASEGUN ABDULSALAMI, BANJO SEMIRE AND ISA ADEWALE BELLO 5 THEORETICAL EXAMINATION OF EFFICIENCY OF ANTHOCYANIDINS AS SENSITIZERS IN DYE-SENSITIZED SOLAR CELLS - 83 5.1 5.2 5.3 5.3.1 5.3.2 INTRODUCTION - 83 COMPUTATIONAL DETAILS ---- 86 RESULTS AND DISCUSSION ---- 87 MOLECULAR GEOMETRY - 87 FRONTIER MOLECULAR ORBITALS AND BAND GAP ENERGIES OF THE STUDIED MOLECULES ---- 88 5.3.3 5.3.4 ELECTRONIC PROPERTIES OF THE MOLECULES STUDIED ---- 94 REACTIVITY DESCRIPTORS AND ELECTRONIC PROPERTIES OF THE DYE MOLECULES IN DIFFERENT MEDIA FOR THE DYE, SEMICONDUCTOR AND THE DYE-SEMICONDUCTOR COUPLES - 96 CONTENTS - IX 5.3.5 LOCAL REACTIVITY DESCRIPTORS - 97 5.4 CONCLUSIONS ---- 99 REFERENCES - 100 JOSHUA OLUWASEGUN BAMIDELE, GEORGE OCHE AMBROSE AND OLUWASEUN SULEIMAN ALAKANSE 6 SELECTION OF OXYPEUCEDANIN AS A POTENTIAL ANTAGONIST FROM MOLECULAR DOCKING ANALYSIS OF HSP90 - 103 6.1 INTRODUCTION - 103 6.2 METHODOLOGY ---- 104 6.2.1 LIGAND SELECTION AND PREPARATION - 104 6.2.2 THE TARGET PROTEIN PREPARATION AND ACCESSION -----104 6.2.3 MOLECULAR DOCKING EMPLOYING PYRX -----106 6.2.4 VALIDATION OF DOCKING RESULTS - 106 6.3 RESULTS AND DISCUSSION - 107 6.4 CONCLUSIONS - 110 REFERENCES - 110 ADEDOYIN IGUNNU, GEORGE OCHE AMBROSE AND TEMIDAYO OLAMIDE ADIGUN 7 MECHANISTIC INSIGHT INTO THE INTERACTIONS BETWEEN THIAZOLIDINEDIONE DERIVATIVES AND PTP-1B COMBINING 3D QSAR AND MOLECULAR DOCKING IN THE TREATMENT OF TYPE 2 DIABETES - 113 7.1 INTRODUCTION ---- 114 7.2 MATERIALS AND METHODS ---- 115 7.2.1 EXPERIMENTAL DATA - 115 7.2.2 ACCESSION OF CHEMICAL STRUCTURES AND DESCRIPTORS GENERATION - 115 7.2.3 DATA NORMALIZATION - 116 7.2.4 SELECTION OF TRAINING AND TEST SET - 117 7.2.5 GENETIC ALGORITHM-MULTIPLE LINEAR REGRESSION (GA-MLR) QSAR MODEL DEVELOPMENT - 118 7.2.6 MODEL VALIDATION ---- 119 7.2.7 GEOMETRY OPTIMIZATION ---- 120 7.2.8 MOLECULAR DOCKING USING PYRX -----120 7.3 RESULTS AND DISCUSSION - 121 7.3.1 PRINCIPAL COMPONENTS ANALYSIS - 121 7.3.2 DESCRIPTORS SELECTION - 121 7.3.3 DEVELOPMENT AND VALIDATION OF QSAR MODELS - 122 7.3.4 DOCKING ANALYSIS - 125 7.4 CONCLUSIONS ---- 131 REFERENCES - 132 X - CONTENTS ALEKSEY E. KUZNETSOV 8 REVIEW OF RESEARCH OF NANOCOMPOSITES BASED ON GRAPHENE QUANTUM DOTS ----- 135 8.1 INTRODUCTION ---- 135 8.2 GRAPHENE QDS-BASED NANOCOMPOSITES - 136 8.2.1 QDS-NANOCOMPOSITES WITH PORPHYRINS AND THEIR DERIVATIVES 136 8.2.2 NANOCOMPOSITES/COMPLEXES INVOLVING OTHER COMPOUNDS - 143 8.3 CONCLUSIONS AND PERSPECTIVES ----- 152 REFERENCES ---- 153 OLUWAKEMI A. OLOBA-WHENU, IDRIS 0. JUNAID AND CHUKWUEMEKA ISANBOR 9 A COMPUTATIONAL STUDY OF THE S N AR REACTION OF 2-ETHOXY 3,5-DINITROPYRIDINE AND 2-METHOXY-3,5-DINITROPYRIDINE WITH PIPERIDINE ----- 161 9.1 INTRODUCTION ---- 161 9.2 COMPUTATIONAL DETAILS ---- 164 9.3 RESULTS AND DISCUSSION -----164 9.3.1 THE BASE-CATALYZED PATHWAY - 169 9.3.2 COMPARISON OF BOTH PATHWAYS ----- 171 9.4 CONCLUSIONS ---- 173 REFERENCES ---- 174 KAZEEM ADELANI ALABI, IBRAHIM OLASEGUN ABDULSALAMI, MORIAM DASOLA ADEOYE, SHUKURAT MODUPE ADERINTO AND RASHEED ADEWALE ADIGUN 10 SYNTHESIS, CHARACTERIZATION AND COMPUTATIONAL STUDIES OF L,3-BIS[(E) FURAN-2-YL)METHYLENE]UREA AND L,3-BIS[(E)-FURAN-2-YL)METHYLENE] THIOUREA - 177 10.1 INTRODUCTION ---- 177 10.2 MATERIALS AND METHODOLOGIES ----- 179 10.2.1 EXPERIMENTAL DETAILS ---- 179 10.2.2 COMPUTATIONAL RESULTS ---- 181 10.3 RESULTS AND DISCUSSION ---- 181 10.3.1 RESULTS ----- 181 10.4 CONCLUSIONS ---- 185 REFERENCES ---- 185 MIREILLE K. BILONDA AND LILIANA MAMMINO 11 COMPUTATIONAL STUDIES OF BIOLOGICALLY ACTIVE ALKALOIDS OF PLANT ORIGIN: AN OVERVIEW - 187 11.1 INTRODUCTION ---- 188 11.1.1 IMPORTANCE OF COMPUTATIONAL STUDIES OF BIOLOGICALLY ACTIVE MOLECULES - 188 CONTENTS - XI 11.1.2 11.1.3 11.2 11.2.1 11.2.2 11.2.3 11.2.4 11.2.5 CLASSIFICATION AND PROPERTIES OF ALKALOIDS ---- 189 TYPES OF ALKALOIDS CONSIDERED IN THIS WORK - 190 CONFORMATIONAL STUDIES OF ALKALOIDS FROM NATURAL SOURCES - 195 ROLES OF CONFORMATIONAL STUDIES ---- 195 CONFORMATIONAL STUDIES OF CINCHONA ALKALOIDS (CAS) -----196 CONFORMATIONAL STUDIES OF NICOTINOIDS - 201 CONFORMATIONAL STUDIES OF PYRAZOLE ALKALOIDS (PA) ---- 203 CONFORMATIONAL STUDIES OF NAPHTHYLISOQUINOLINE ALKALOIDS (NAS) - 204 11.3 11.4 EXAMPLES OF INTERMOLECULAR INTERACTIONS AND DOCKING STUDIES - 205 EXAMPLES OF COMPUTATIONAL STUDIES AIMED AT CONFIRMING OR ELUCIDATING EXPERIMENTAL RESULTS - 205 11.5 DISCUSSION AND CONCLUSIONS - 206 REFERENCES ---- 208 TUNDE L. YUSUF, ERIC 0. AKINTEMI, SULAIMON OLAGBOYE AND GIDEON F. TOLUFASHE 12 INVESTIGATING THE BIOLOGICAL ACTIONS OF SOME SCHIFF BASES USING DENSITY FUNCTIONAL THEORY STUDY - 219 12.1 12.2 12.3 12.3.1 12.3.2 12.3.3 12.3.4 12.3.5 12.4 INTRODUCTION ---- 219 MATERIALS AND METHODS - 221 RESULTS AND DISCUSSION - 222 MOLECULAR GEOMETRY - 222 MOLECULAR ELECTROSTATIC POTENTIAL (ESP) SURFACE - 222 FRONTIER MOLECULAR ORBITALS - 224 GLOBAL REACTIVITY DESCRIPTORS ---- 225 SPECTROSCOPIC FEATURES - 226 CONCLUSIONS ---- 229 REFERENCES - 230 BORIS D. BEKONO, ALFRED N. SONA, DONATUS B. ENI, LUC C. 0. OWONO, EUGENE MEGNASSAN AND FIDELE NTIE-KANG 13 MOLECULAR MECHANICS APPROACHES FOR RATIONAL DRUG DESIGN: FORCEFIELDS AND SOLVATION MODELS - 233 13.1 13.2 13.2.1 13.2.2 13.2.3 INTRODUCTION ---- 233 MOLECULAR MECHANICS ---- 235 THE RATIONALE OF MOLECULAR MECHANICS METHODS - 235 UNDERLYING PRINCIPLES OF MOLECULAR MECHANICS - 235 QUANTUM MECHANICAL (QM) VERSUS MOLECULAR MECHANICAL (MM) ---- 236 13.3 FORCE FIELDS FOR MOLECULAR MECHANICS ANALYSIS OF PROTEIN AND MACROMOLECULAR SYSTEMS - 238 13.3.1 FORCE FIELD TERMS ---- 238 XII - - CONTENTS 13.3.2 GENERAL CLASSIFICATION OF FORCE FIELDS - 242 13.3.3 FORCE FIELD APPLICATIONS ---- 245 13.4 SOLVATION MODELS ---- 246 13.4.1 RATIONALE ---- 246 13.4.2 IMPLICIT AND EXPLICIT MODELS ---- 247 13.5 CONCLUSIONS ---- 248 REFERENCES ---- 250 INDEX -----255
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id	DE-604.BV047290756
illustrated	Illustrated
index_date	2024-07-03T17:20:01Z
indexdate	2024-07-10T09:07:57Z
institution	BVB
institution_GND	(DE-588)10095502-2
isbn	9783110682007
language	English
oai_aleph_id	oai:aleph.bib-bvb.de:BVB01-032694129
oclc_num	1257805807
open_access_boolean
owner	DE-29T DE-19 DE-BY-UBM
owner_facet	DE-29T DE-19 DE-BY-UBM
physical	XIV, 260 Seiten Illustrationen, Diagramme 24 cm x 17 cm
publishDate	2021
publishDateSearch	2021
publishDateSort	2021
publisher	De Gruyter
record_format	marc
spelling	Computational chemistry applications and new technologies edited by Ponnadurai Ramasami Berlin ; Boston De Gruyter [2021] XIV, 260 Seiten Illustrationen, Diagramme 24 cm x 17 cm txt rdacontent n rdamedia nc rdacarrier Computational chemistry (DE-588)4290091-8 gnd rswk-swf Chemoinformatik Theoretische Chemie Theoretische Physik Computational chemistry (DE-588)4290091-8 s DE-604 Ramasami, Ponnadurai 1969- (DE-588)118834997X edt Walter de Gruyter GmbH & Co. KG (DE-588)10095502-2 pbl Erscheint auch als Online-Ausgabe, PDF 978-3-11-068204-5 Erscheint auch als Online-Ausgabe, EPUB 978-3-11-068219-9 X:MVB https://www.degruyter.com/books/9783110682007 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032694129&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis
spellingShingle	Computational chemistry applications and new technologies Computational chemistry (DE-588)4290091-8 gnd
subject_GND	(DE-588)4290091-8
title	Computational chemistry applications and new technologies
title_auth	Computational chemistry applications and new technologies
title_exact_search	Computational chemistry applications and new technologies
title_exact_search_txtP	Computational chemistry applications and new technologies
title_full	Computational chemistry applications and new technologies edited by Ponnadurai Ramasami
title_fullStr	Computational chemistry applications and new technologies edited by Ponnadurai Ramasami
title_full_unstemmed	Computational chemistry applications and new technologies edited by Ponnadurai Ramasami
title_short	Computational chemistry
title_sort	computational chemistry applications and new technologies
title_sub	applications and new technologies
topic	Computational chemistry (DE-588)4290091-8 gnd
topic_facet	Computational chemistry
url	https://www.degruyter.com/books/9783110682007 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=032694129&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT ramasamiponnadurai computationalchemistryapplicationsandnewtechnologies AT walterdegruytergmbhcokg computationalchemistryapplicationsandnewtechnologies

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