about
Sequence context induced antimicrobial activity: insight into lipopolysaccharide permeabilizationNF023 binding to XIAP-BIR1: searching drugs for regulation of the NF-κB pathwayHigh-quality and universal empirical atomic charges for chemoinformatics applicationsNEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesSystematic conformational investigations of peptoids and peptoid-peptide chimeras.Design, synthesis, binding and docking-based 3D-QSAR studies of 2-pyridylbenzimidazoles--a new family of high affinity CB1 cannabinoid ligands.Tyrosine 220 in the 5th transmembrane domain of the neuromedin B receptor is critical for the high selectivity of the peptoid antagonist PD168368.Reversible manipulation of the G-quadruplex structures and enzymatic reactions through supramolecular host-guest interactionsMolecular recognition of H3/H4 histone tails by the tudor domains of JMJD2A: a comparative molecular dynamics simulations studyCalculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.Differentiating between models of epothilone binding to microtubules using tubulin mutagenesis, cytotoxicity, and molecular modelingPrediction of human intestinal absorption by GA feature selection and support vector machine regression.Integration of ligand-based drug screening with structure-based drug screening by combining maximum volume overlapping score with ligand docking.A similarity search using molecular topological graphs.Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaff.The role of carboxymethyl substituents in the interaction of tetracationic porphyrins with DNA.Molecular dynamics modeling the synthetic and biological polymers interactions pre-studied via docking: anchors modified polyanions interference with the HIV-1 fusion mediatorBCL::EMAS--enantioselective molecular asymmetry descriptor for 3D-QSAR.Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II.A novel guaiane sesquiterpene derivative, guai-2-en-10α-ol, from Ulva fasciata Delile inhibits EGFR/PI3K/Akt signaling and induces cytotoxicity in triple-negative breast cancer cells.Host-Guest-Mediated DNA Templation of Polycationic Supramolecules for Hierarchical Nanocondensation and the Delivery of Gene Material.Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database.In vitro antiviral effects and 3D QSAR study of resveratrol derivatives as potent inhibitors of influenza H1N1 neuraminidase.Genetically induced dysfunctions of Kir2.1 channels: implications for short QT3 syndrome and autism-epilepsy phenotype.Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_SignUltra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Support Vector Machine (SVM) Models for Predicting Inhibitors of the 3' Processing Step of HIV-1 Integrase.Dowser++, a new method of hydrating protein structures.In silico analysis of human Toll-like receptor 7 ligand binding domain.SwissBioisostere: a database of molecular replacements for ligand design.Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination.Altered physiochemical properties in industrially synthesized ZnO nanoparticles regulate oxidative stress; induce in vivo cytotoxicity in embryonic zebrafish by apoptosis.A novel view of modelling interactions between synthetic and biological polymers via docking.Binding of mycotoxins to proteins involved in neuronal plasticity: a combined in silico/wet investigation.On the rational formulation of alternative fuels: melting point and net heat of combustion predictions for fuel compounds using machine learning methods.Homology modeling of LmxMPK4 of Leishmania mexicana and virtual screening of potent inhibitors against it.Using AutoDock for ligand-receptor docking.Classification of Aurora-A Kinase Inhibitors Using Self-Organizing Map (SOM) and Support Vector Machine (SVM).Human Cytosolic Sulphotransferase SULT1C3: genomic analysis and functional characterization of splice variant SULT1C3a and SULT1C3d.A general forcefield for accurate phonon properties of metal-organic frameworks.
P2860
Q27690024-7A9077E8-533A-40A5-822E-A5490F5968C5Q27697656-3565D038-22B6-4FBC-863A-969BC19B0704Q27902322-0927F686-7CC9-4B67-B841-2B8ACC15736FQ27902331-4BC9C285-D475-4B76-88D3-EC441A641446Q30318238-A74EF1C3-5F4D-43FE-87C7-5F1CD2CA421CQ30612575-DDFD14A3-423E-4142-87C1-8E9C937E4AD8Q31442619-F00EBAB2-F56E-43FF-B760-F1B22924ACB7Q33557676-482D6463-D438-41A0-9E25-D521C48890CAQ33862760-1F7C3FA5-DC4B-4DA3-9A06-1A22F46BD4B6Q36120306-E9C30A34-FD00-406A-A6B6-6F36834742E1Q36452372-AA9344F3-374F-4EB9-B1AC-615B37C53E26Q37083213-49950252-CF8A-400D-84AD-B79BDB55DDEEQ37277338-68E84C9B-F734-4BD6-9FA7-E6DE600921E6Q37485336-579B5575-F063-4EFE-B940-4BC5B7E92807Q37606398-B81B30D3-D7C9-4C4E-8715-0C35077B8D0EQ38322517-6F7A8580-013D-49B3-BA68-5CC8F4E1FFE2Q38417439-5B77327F-7526-41C1-BC0D-35F6A23AE993Q38423627-F33FAB8F-D21A-4FC3-B7B6-CA70CA0188CDQ38542722-B7FB1D39-3063-4561-B554-A89AA7D18232Q38695912-16C1485F-B5AA-4BB6-8ECF-F299D0DC3029Q38851910-B5821E81-B261-4A30-9A44-D9DBDAE592E6Q38912817-14BBDBF9-4F0B-4427-B4AC-94D527919AECQ38960185-4A3C59E8-6F40-4690-A823-14ED77E1A784Q38998704-B848EF2A-969C-4839-931B-34EDE1A295F1Q39354173-1CEA7315-07DB-4F6E-B9F2-BAA5A3EFFAC1Q39517127-B5D8E791-9290-4CD4-953A-7945B811A20DQ39537136-C2DBA197-D478-43B9-AD72-2062BFBEBB2BQ39702497-F3727451-F47E-4BA9-83D7-2EBC4D64D449Q42152017-87CF3A84-C733-43E8-B7D5-255375AB0608Q42430081-914856A2-DF30-4DA9-B7AC-A7DE6B2ABC95Q42592770-F1747221-64FE-44DC-B87E-D7108C393FF1Q42635189-BFFBD953-F5BF-4BE5-9BE9-4AAC7AF8C7F9Q44536459-8816DE76-444B-4C48-9446-08D51A79008BQ45808303-2AACAE7A-D0DD-432B-A6F1-5A918570B829Q45959347-269A05BA-0883-4011-8CF8-AA9D46BB8D79Q46064089-E0ADBBF7-EAA4-46AE-BA04-455F08BB80CCQ46196442-4EC8CA3B-306F-4FF3-BFD4-330F9F216BF6Q47396117-15D33A07-4820-4719-9C8B-C3F729D5EE75Q47676544-EB0CFBEA-4F1D-4F43-B91F-D17F961262F2Q48276320-F2CC6A2D-632B-403E-8FCF-E5ACA82CDBC9
P2860
description
1978 nî lūn-bûn
@nan
1978 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
1978 թվականի հունվարին հրատարակված գիտական հոդված
@hy
1978年の論文
@ja
1978年論文
@yue
1978年論文
@zh-hant
1978年論文
@zh-hk
1978年論文
@zh-mo
1978年論文
@zh-tw
1978年论文
@wuu
name
A new model for calculating atomic charges in molecules
@ast
A new model for calculating atomic charges in molecules
@en
type
label
A new model for calculating atomic charges in molecules
@ast
A new model for calculating atomic charges in molecules
@en
prefLabel
A new model for calculating atomic charges in molecules
@ast
A new model for calculating atomic charges in molecules
@en
P3181
P1433
P1476
A new model for calculating atomic charges in molecules
@en
P2093
Mario Marsili
P304
P3181
P356
10.1016/S0040-4039(01)94977-9
P577
1978-01-01T00:00:00Z