# | Title | Journal | Year | Citations |
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1 | CHARMM: The biomolecular simulation program | Journal of Computational Chemistry | 2009 | 7,077 |
2 | CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields | Journal of Computational Chemistry | 2010 | 4,718 |
3 | CHARMM36m: an improved force field for folded and intrinsically disordered proteins | Nature Methods | 2017 | 3,959 |
4 | Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles | Journal of Chemical Theory and Computation | 2012 | 3,696 |
5 | Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations | Journal of Computational Chemistry | 2004 | 3,145 |
6 | CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data | Journal of Computational Chemistry | 2013 | 2,613 |
7 | CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field | Journal of Chemical Theory and Computation | 2016 | 2,567 |
8 | All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data | Journal of Computational Chemistry | 2000 | 1,460 |
9 | Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing | Journal of Chemical Information and Modeling | 2012 | 1,409 |
10 | Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges | Journal of Chemical Information and Modeling | 2012 | 1,278 |
11 | Empirical force fields for biological macromolecules: Overview and issues | Journal of Computational Chemistry | 2004 | 1,134 |
12 | Development and current status of the CHARMM force field for nucleic acids | Biopolymers | 2000 | 923 |
13 | Improved Treatment of the Protein Backbone in Empirical Force Fields | Journal of the American Chemical Society | 2004 | 912 |
14 | Trends in the Prescribing of Psychotropic Medications to Preschoolers | JAMA - Journal of the American Medical Association | 2000 | 729 |
15 | An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids | Journal of Physical Chemistry B | 2000 | 729 |
16 | All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution | Journal of Computational Chemistry | 2000 | 701 |
17 | Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations | Journal of Computational Chemistry | 2012 | 659 |
18 | A polarizable model of water for molecular dynamics simulations of biomolecules | Chemical Physics Letters | 2006 | 548 |
19 | Optimization of the CHARMM Additive Force Field for DNA: Improved Treatment of the BI/BII Conformational Equilibrium | Journal of Chemical Theory and Computation | 2012 | 464 |
20 | Biopharmaceutics classification system: the scientific basis for biowaiver extensions | Pharmaceutical Research | 2002 | 460 |
21 | Effects of nonionic surfactants on membrane transporters in Caco-2 cell monolayers | European Journal of Pharmaceutical Sciences | 2002 | 439 |
22 | An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications | Chemical Reviews | 2016 | 434 |
23 | Molecular Dynamics Studies of Polyethylene Oxide and Polyethylene Glycol: Hydrodynamic Radius and Shape Anisotropy | Biophysical Journal | 2008 | 415 |
24 | Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields | Chemical Reviews | 2019 | 386 |
25 | Amyloid- -Induced Pathological Behaviors Are Suppressed by Ginkgo biloba Extract EGb 761 and Ginkgolides in Transgenic Caenorhabditis elegans | Journal of Neuroscience | 2006 | 359 |
26 | Assessment of independent effect of olanzapine and risperidone on risk of diabetes among patients with schizophrenia: population based nested case-control study | BMJ: British Medical Journal | 2002 | 343 |
27 | Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA | Journal of Computational Chemistry | 2011 | 341 |
28 | Prevention and Treatment of Monkeypox | Drugs | 2022 | 332 |
29 | Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator | Journal of Chemical Theory and Computation | 2013 | 329 |
30 | Importance of the CMAP Correction to the CHARMM22 Protein Force Field: Dynamics of Hen Lysozyme | Biophysical Journal | 2006 | 321 |
31 | Computer-Aided Drug Design Methods | Methods in Molecular Biology | 2017 | 317 |
32 | Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications | Theoretical Chemistry Accounts | 2009 | 314 |
33 | A Type VI Secretion-Related Pathway in Bacteroidetes Mediates Interbacterial Antagonism | Cell Host and Microbe | 2014 | 311 |
34 | An ab Initio Study on the Torsional Surface of Alkanes and Its Effect on Molecular Simulations of Alkanes and a DPPC Bilayer | Journal of Physical Chemistry B | 2005 | 303 |
35 | Exogenous cannabinoids as substrates, inhibitors, and inducers of human drug metabolizing enzymes: a systematic review | Drug Metabolism Reviews | 2014 | 278 |
36 | Chemotherapy and Survival Benefit in Elderly Patients With Advanced Non–Small-Cell Lung Cancer | Journal of Clinical Oncology | 2010 | 271 |
37 | A Small-Molecule Inhibitor of BCL6 Kills DLBCL Cells In Vitro and In Vivo | Cancer Cell | 2010 | 263 |
38 | Internal tandem duplication of FLT3 (FLT3/ITD) induces increased ROS production, DNA damage, and misrepair: implications for poor prognosis in AML | Blood | 2008 | 262 |
39 | Psychoactive drug abuse in older adults | American Journal of Geriatric Pharmacotherapy | 2006 | 249 |
40 | High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD | Journal of Physical Chemistry Letters | 2011 | 233 |
41 | An Assessment of the Independent Effects of Olanzapine and Risperidone Exposure on the Risk of Hyperlipidemia in Schizophrenic Patients | Archives of General Psychiatry | 2002 | 227 |
42 | Cost-of-Illness Studies | Pharmacoeconomics | 2006 | 226 |
43 | CHARMM additive and polarizable force fields for biophysics and computer-aided drug design | Biochimica Et Biophysica Acta - General Subjects | 2015 | 223 |
44 | Recruitment and participation in clinical trials: Socio-demographic, rural/urban, and health care access predictors | Cancer Detection and Prevention | 2006 | 214 |
45 | CHARMM-GUI PDB Manipulator for Advanced Modeling and Simulations of Proteins Containing Nonstandard Residues | Advances in Protein Chemistry and Structural Biology | 2014 | 214 |
46 | Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach | Current Computer-Aided Drug Design | 2011 | 210 |
47 | An Interbacterial NAD(P)+ Glycohydrolase Toxin Requires Elongation Factor Tu for Delivery to Target Cells | Cell | 2015 | 203 |
48 | Sustained virologic control in SIV + macaques after antiretroviral and α 4 β 7 antibody therapy | Science | 2016 | 194 |
49 | Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model | Journal of Physical Chemistry B | 2005 | 193 |
50 | Genetically distinct pathways guide effector export through the type VI secretion system | Molecular Microbiology | 2014 | 192 |