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Molecular Dynamics Study of a Lithium Ion in Ammonia

Zeitschrift für Naturforschung. A, A journal of physical sciences, 1988-06, Vol.43 (6), p.572-582

1988

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Analysis Of Structure-Activity Relation for Primaquine Antimalarial Drugs by a Quantum Pharmacological Approach

Analytical Sciences, 1988/12/10, Vol.4(6), pp.565-568

1988

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Quantum-chemical investigations on the interaction of alkaline-earth-metal ions with macrocyclic compounds

Inorganic chemistry, 1985-07, Vol.24 (16), p.2577-2580

1985

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Quantum chemical calculations on structure and bonding of macrocyclic complexes of Li(I) and Na(I)

Inorganica Chimica Acta, 1985-01, Vol.96 (1), p.91-97

1985

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An analysis of the pathways for magnesium ion in the field of a macrocyclic ligand

Canadian journal of chemistry, 1989-08, Vol.67 (8), p.1298-1301

1989

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Cation binding effect on hydrogen bonded dimer of imidazole and water

Inorganica Chimica Acta, 1987-10, Vol.138 (2), p.131-133

1987

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Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester

Inorganica Chimica Acta, 1986-10, Vol.125 (2), p.107-110

1986

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Monte Carlo simulation of a cyclen molecule in water

Journal of the Chemical Society, Faraday Transactions 2, 1986, Vol.82 (7), p.1021-1031

1986

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A Monte Carlo study on preferential solvation of lithium(I) in aqueous ammonia

Journal of the Chemical Society, Faraday Transactions 2, 1989, Vol.85 (6), p.643-649

1989

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Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution

Zeitschrift für Naturforschung. A, A journal of physical sciences, 1991-02, Vol.46 (1), p.111-116

1991

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ChemInform Abstract: QUANTUM‐CHEMICAL INVESTIGATIONS ON THE INTERACTION OF ALKALINE‐EARTH‐METAL IONS WITH MACROCYCLIC COMPOUNDS

Chemischer Informationsdienst, 1985-12, Vol.16 (48)

1985

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Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

Zeitschrift für Naturforschung. A, A journal of physical sciences, 1988-02, Vol.43 (2), p.143-146

1988

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ChemInform Abstract: QUANTUM CHEMICAL CALCULATIONS ON STRUCTURE AND BONDING OF MACROCYCLIC COMPLEXES OF LITHIUM(I) AND SODIUM(I)

Chemischer Informationsdienst, 1985-04, Vol.16 (16)

1985

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The influence of Na+ on neighbouring hydrogen bonds of aliphatic amino acid

Monatshefte für Chemie, 1989-06, Vol.120 (6-7), p.491-499

1989

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Quantum pharmacological studies on antimalarial drugs

Monatshefte für Chemie, 1989-11, Vol.120 (11), p.913-921

1989

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ChemInform Abstract: Cation Binding Effect on Hydrogen Bonded Dimer of Imidazole and Water

ChemInform, 1988-02, Vol.19 (6), p.no-no

1988

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ChemInform Abstract: Investigation of Metal Ions Induced Conformational Changes in N‐Acetyl Alanine Methyl Ester

ChemInform, 1987-01, Vol.18 (3), p.no-no

1987

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Ab initio study of the hydration of the glycine zwitterion

Journal of the Chemical Society, Faraday Transactions 2, 1988, Vol.84 (11), p.1789-1792

1988

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Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity

Journal of chemical information and modeling, 2022-12, Vol.62 (24), p.6508-6518

2022

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Design of oseltamivir analogs inhibiting neuraminidase of avian influenza virus H5N1

Antiviral research, 2009-04, Vol.82 (1), p.51-58

2009

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Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

Biophysical journal, 2005-02, Vol.88 (2), p.867-879

2005

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Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations

Journal of molecular graphics & modelling, 2007-09, Vol.26 (2), p.558-570

2007

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Optimal Binding Site of a Methane Molecule on the Silanol Covered (010) Surface of Silicalite-1: ONIOM Calculations

The journal of physical chemistry. B, 2006-06, Vol.110 (24), p.11932-11935

2006

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Molecular dynamic simulations analysis of ritronavir and lopinavir as SARS-CoV 3CL super(p) super(r) super(o) inhibitors

Journal of theoretical biology, 2008-10, Vol.254 (4), p.861-867

2008

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A computational H5N1 neuraminidase model and its binding to commercial drugs

Molecular simulation, 2007-05, Vol.33 (6), p.487-493

2007

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Molecular Dynamics Study of a Lithium Ion in Ammonia

Analysis Of Structure-Activity Relation for Primaquine Antimalarial Drugs by a Quantum Pharmacological Approach

Quantum-chemical investigations on the interaction of alkaline-earth-metal ions with macrocyclic compounds

Quantum chemical calculations on structure and bonding of macrocyclic complexes of Li(I) and Na(I)

An analysis of the pathways for magnesium ion in the field of a macrocyclic ligand

Cation binding effect on hydrogen bonded dimer of imidazole and water

Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester

Monte Carlo simulation of a cyclen molecule in water

A Monte Carlo study on preferential solvation of lithium(I) in aqueous ammonia

Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution

ChemInform Abstract: QUANTUM‐CHEMICAL INVESTIGATIONS ON THE INTERACTION OF ALKALINE‐EARTH‐METAL IONS WITH MACROCYCLIC COMPOUNDS

Intermolecular Potential Function for Ammonia-Lithium Ion Based on Ab-Initio Calculations

ChemInform Abstract: QUANTUM CHEMICAL CALCULATIONS ON STRUCTURE AND BONDING OF MACROCYCLIC COMPLEXES OF LITHIUM(I) AND SODIUM(I)

The influence of Na+ on neighbouring hydrogen bonds of aliphatic amino acid

Quantum pharmacological studies on antimalarial drugs

ChemInform Abstract: Cation Binding Effect on Hydrogen Bonded Dimer of Imidazole and Water

ChemInform Abstract: Investigation of Metal Ions Induced Conformational Changes in N‐Acetyl Alanine Methyl Ester

Ab initio study of the hydration of the glycine zwitterion

Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity

Design of oseltamivir analogs inhibiting neuraminidase of avian influenza virus H5N1

Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

Structural analysis of lead fullerene-based inhibitor bound to human immunodeficiency virus type 1 protease in solution from molecular dynamics simulations

Optimal Binding Site of a Methane Molecule on the Silanol Covered (010) Surface of Silicalite-1: ONIOM Calculations

Molecular dynamic simulations analysis of ritronavir and lopinavir as SARS-CoV 3CL super(p) super(r) super(o) inhibitors

A computational H5N1 neuraminidase model and its binding to commercial drugs

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